Output
stringlengths 5
127
| Input
stringlengths 850
1.64k
| Instruction
stringclasses 1
value |
|---|---|---|
OCc1ccccc1C1(O)CCCN(Cc2ccccc2)CC1 | ir: 12 16 13 11 12 12 12 11 12 11 11 11 10 11 14 11 12 10 12 11 16 16 14 15 16 18 11 16 36 24 15 14 43 27 15 13 11 13 11 13 26 31 61 12 12 11 11 11 11 10 11 11 11 12 12 12 11 15 12 11 11 12 11 11 12 12 16 11 14 10 11 10 12 15 16 12 15 15 18 12 14 16 29 20 45 59 40 27 19 23 15 15 13 16 16 23 12 12 16 14 21 17 21 13 13 15 12 11 12 12 13 12 11 13 11 11 11 11 11 11 10 11 11 13 12 15 12 13 11 13 11 11 11 12 14 39 22 20 22 12 11 11 12 25 14 11 11 10 10 10 15 13 10 10 10 11 10 10 10 10 10 11 10 11 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 21 17 14 11 11 10 11 11 11 11 17 18 14 100 31 23 12 0 96 14 13 63 65 21 12 11 10 10 10 11 10 10 10 10 10 10 10 10 10 10 10 11 11 14 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10; 1HNMR: 74 74 dd 1H J 15 75 | 73 72 m 8H | 48 47 m 2H | 36 36 s 1H | 36 35 s 2H | 31 30 m 1H | 29 28 m 2H | 27 26 m 2H | 22 22 m 1H | 21 21 dt 1H J 90 139 | 20 19 m 1H | 19 17 m 2H | 17 16 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC1(C)CCN(C2CC2)c2ccc(CCc3ccc(C(=O)O)cc3)cc21 | ir: 3 2 0 1 1 1 0 1 2 2 1 2 5 5 4 3 4 2 3 7 15 24 30 13 4 2 2 1 2 3 2 2 1 1 1 1 1 1 2 2 5 3 1 1 1 1 1 1 1 1 1 1 2 4 5 8 4 2 2 1 2 1 2 1 2 0 1 3 2 3 2 2 1 2 4 2 3 4 12 5 8 2 2 1 1 1 2 2 2 2 2 2 2 1 1 1 2 2 1 2 1 3 1 1 0 1 1 1 1 1 1 1 1 2 1 9 1 1 1 1 2 3 1 1 1 4 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 5 11 8 5 6 2 1 3 9 7 4 3 1 2 3 2 1 1 1 1 2 2 2 2 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 2 2 3 4 15 15 9 3 3 2 1 1 2 8 24 100 7 3 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0; 1HNMR: 79 79 m 2H | 72 72 m 2H | 69 69 d 1H J 22 | 69 69 dd 1H J 21 80 | 68 67 d 1H J 80 | 36 36 p 1H J 59 | 34 34 m 2H | 29 29 m 1H | 29 29 s 4H | 21 20 m 2H | 14 13 s 5H | 12 11 m 2H | 9 8 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCOc1cccnc1CNc1nc[nH]c1C(N)=O | ir: 6 10 14 5 2 5 16 11 4 3 3 2 2 2 6 3 2 2 2 2 1 2 5 6 2 1 3 2 2 3 3 2 3 6 6 10 7 6 9 8 6 25 30 3 2 2 2 3 2 1 1 1 2 7 5 4 1 3 3 1 8 1 6 7 5 8 11 2 3 6 13 5 3 2 3 3 7 4 2 1 1 1 12 20 5 2 1 1 2 2 20 21 3 2 0 10 29 13 13 18 3 2 6 16 29 6 23 11 5 2 2 3 5 17 12 9 8 25 14 13 10 4 9 9 7 3 2 2 1 1 1 1 0 1 1 1 0 2 5 20 8 2 1 2 8 17 11 12 3 3 2 1 1 2 4 12 3 2 1 1 1 1 1 0 1 1 1 0 1 5 1 1 6 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 2 5 3 3 1 2 2 3 7 17 26 17 34 20 12 7 5 2 3 3 2 1 3 4 83 100 8 4 4 2 3 11 8 32 22 6 2 1 2 2 1 1 4 34 3 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 85 t 1H J 55 | 83 82 m 2H | 74 74 s 2H | 71 70 m 2H | 50 49 d 2H J 53 | 41 40 t 2H J 64 | 18 17 p 2H J 66 | 15 14 h 2H J 69 | 10 9 t 3H J 70 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccccc1OCC(O)CN1CCC(N2CCCNC2=O)CC1 | ir: 10 13 5 15 7 9 10 9 12 9 4 5 3 5 2 7 4 4 5 6 7 5 4 5 3 3 5 2 3 5 5 4 2 2 3 5 12 10 27 26 13 16 24 25 8 4 2 2 5 1 2 2 2 1 6 4 2 1 2 2 2 2 4 4 5 4 7 8 5 16 7 14 4 2 4 8 9 2 4 2 4 15 15 38 27 23 18 17 40 19 12 4 4 9 2 1 2 3 4 5 5 2 2 4 5 2 4 2 2 2 2 5 5 1 4 3 2 4 8 6 3 3 4 4 3 5 6 4 3 5 3 2 3 9 5 16 62 15 7 31 8 8 10 2 1 1 3 3 6 6 2 2 2 4 4 8 100 5 6 3 2 1 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 1 1 1 1 4 3 3 5 3 2 2 3 4 5 16 4 14 47 11 6 2 1 1 1 4 16 2 2 1 1 1 1 1 1 2 1 2 2 4 8 20 42 50 5 7 3 3 3 2 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 70 69 m 1H | 69 68 m 3H | 58 57 t 1H J 40 | 44 43 p 1H J 55 | 42 42 dd 1H J 57 117 | 42 41 dp 1H J 56 65 | 40 39 dd 1H J 58 116 | 39 38 s 2H | 36 36 d 1H J 64 | 35 34 t 2H J 49 | 32 31 q 2H J 44 | 30 29 ddd 2H J 49 77 119 | 28 28 ddd 2H J 49 77 119 | 28 27 dd 1H J 56 120 | 27 26 dd 1H J 56 120 | 20 19 ddt 2H J 52 77 117 | 19 18 dp 2H J 46 59 | 17 17 ddt 2H J 52 77 117 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(C=CCc2cc(=O)c3ccccc3o2)cc1 | ir: 2 1 2 3 2 2 1 2 3 3 3 3 6 3 2 2 3 2 2 2 2 2 4 4 4 2 2 7 4 2 1 2 3 2 2 2 2 2 4 5 9 30 5 6 8 2 3 3 2 2 5 6 11 17 15 23 6 6 3 5 5 3 7 14 3 30 27 0 6 20 3 2 3 3 4 6 14 4 4 5 2 2 2 24 2 2 5 6 2 3 3 2 3 2 2 2 1 4 3 2 2 3 12 3 1 2 4 4 12 2 2 2 1 2 2 2 2 3 9 11 10 4 5 3 3 4 6 8 5 5 2 3 2 4 8 11 3 28 6 2 2 2 3 3 2 5 16 30 28 5 5 3 5 3 2 2 3 1 4 15 44 9 2 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 2 2 2 2 2 2 3 2 2 3 5 3 3 4 7 14 22 37 100 77 15 12 9 2 2 2 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 82 81 dd 1H J 17 79 | 76 75 ddd 1H J 18 71 86 | 75 74 m 2H | 74 73 m 2H | 69 69 m 2H | 66 65 m 1H | 63 62 dt 1H J 60 152 | 61 60 t 1H J 13 | 38 38 s 2H | 34 33 dt 2H J 13 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)COC(=O)NCCC1CCN(c2ccc3ccccc3n2)CC1 | ir: 2 5 7 4 3 2 2 3 2 3 5 3 3 2 2 3 4 5 3 6 3 1 2 5 3 5 8 18 7 12 16 11 6 61 16 5 1 4 2 2 2 4 6 4 3 8 7 25 20 8 3 4 12 54 7 2 1 2 1 4 1 2 1 1 4 1 2 1 2 4 2 0 2 5 4 2 1 2 3 4 1 1 1 1 4 3 2 2 2 4 3 2 2 2 1 1 2 2 1 3 3 3 2 2 5 5 21 4 3 1 2 2 4 5 7 1 2 1 1 3 5 5 5 2 3 2 2 2 2 2 3 2 5 2 3 11 4 3 6 4 10 3 5 3 10 38 13 12 11 91 7 4 4 3 3 5 15 32 100 18 3 3 2 2 2 2 2 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 3 1 2 2 2 0 1 2 2 1 6 4 5 19 16 7 3 4 2 2 1 0 1 2 1 0 1 2 1 1 27 17 7 3 2 2 7 12 15 5 2 4 3 11 18 4 2 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 80 d 1H J 75 | 78 78 m 1H | 78 77 m 1H | 76 75 td 1H J 12 79 | 74 74 m 1H | 70 70 d 1H J 75 | 68 68 s 2H | 56 55 t 1H J 57 | 48 48 s 2H | 37 36 ddd 2H J 60 88 137 | 33 32 ddd 2H J 61 88 137 | 30 30 q 2H J 54 | 21 20 dddd 2H J 51 60 88 125 | 18 17 dddd 2H J 52 60 88 125 | 17 16 m 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)cc(-c4cn[nH]c4)c3O2)CC1 | ir: 5 7 3 3 0 4 5 4 12 26 5 4 2 1 6 4 6 6 3 1 1 0 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 8 10 4 3 4 20 4 6 4 2 6 48 5 6 3 1 2 16 19 57 4 6 10 4 1 2 7 2 4 29 7 4 1 2 1 2 3 5 13 8 2 1 1 4 3 2 1 3 6 1 10 8 10 1 7 5 17 25 8 12 8 15 5 1 4 4 4 5 10 3 2 10 8 2 7 1 3 3 7 18 22 5 19 11 16 22 10 9 8 5 2 8 7 4 15 4 3 3 7 13 4 2 0 4 10 14 8 7 8 12 38 37 7 1 2 9 1 1 1 1 4 0 0 1 12 0 1 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 1 1 1 1 1 1 1 1 2 3 11 12 6 5 7 7 4 6 15 22 58 28 14 100 18 10 64 10 7 7 5 6 28 20 4 5 3 4 3 1 1 0 2 1 1 1 5 13 2 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 85 85 d 1H J 16 | 78 77 dd 1H J 16 33 | 73 72 ddt 2H J 9 35 75 | 71 70 m 3H | 69 69 d 1H J 22 | 59 58 t 1H J 55 | 51 50 t 1H J 36 | 41 40 ddd 1H J 37 55 132 | 39 38 ddd 1H J 37 55 132 | 38 37 ddd 2H J 37 64 119 | 35 34 ddd 2H J 37 64 119 | 28 28 t 2H J 9 | 22 21 ddd 2H J 37 64 125 | 20 19 ddd 2H J 37 64 124 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
OC(c1ccc(Cl)cc1)c1ccc(OCCCCCCCCBr)cc1 | ir: 2 4 3 3 4 3 4 3 3 4 6 6 5 9 8 5 4 7 4 3 3 4 3 3 2 3 3 3 3 4 4 4 4 6 6 12 6 7 6 5 3 4 4 4 5 8 6 7 4 8 12 12 5 13 53 15 29 5 8 9 3 3 4 4 6 5 4 6 7 22 5 7 4 3 3 3 3 3 3 2 5 13 16 8 22 29 18 28 5 6 4 5 6 6 5 3 4 6 6 5 6 6 4 3 4 3 4 5 4 7 3 6 8 4 16 9 14 5 13 12 9 5 7 5 5 7 20 8 14 7 4 4 3 3 3 3 3 2 3 2 2 3 3 3 4 10 16 16 17 55 12 8 15 8 4 3 3 3 3 2 3 3 11 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 2 3 2 2 3 3 2 3 3 3 2 3 3 3 4 3 4 4 6 6 6 6 8 5 5 6 5 6 10 30 14 46 91 20 11 10 15 9 0 21 100 16 11 5 2 4 5 3 2 3 3 2 2 4 4 3 4 6 4 4 4 3 3 2 3 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 73 73 m 2H | 73 72 m 4H | 69 69 m 2H | 55 55 m 1H | 40 40 m 2H | 34 34 t 2H J 47 | 23 22 d 1H J 51 | 18 17 m 4H | 15 14 m 4H | 14 12 m 4H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-n2cc(O)c(C(C)=O)n2)c1 | ir: 3 2 2 5 4 3 0 1 2 1 2 1 1 1 0 1 2 2 8 13 4 1 1 1 2 1 1 3 2 1 1 1 1 1 1 2 1 0 1 1 1 0 1 5 2 1 1 4 12 0 1 2 1 0 1 3 1 0 1 2 1 0 1 4 3 3 17 11 8 2 2 7 2 2 2 2 2 2 2 2 2 1 4 4 4 100 19 1 1 2 1 1 0 2 2 2 2 1 1 1 0 1 1 1 1 2 2 1 0 1 1 1 2 1 1 1 0 2 3 2 2 2 1 3 2 3 3 6 4 3 6 5 1 7 6 4 0 1 2 1 5 10 2 6 1 1 1 0 1 3 2 1 2 3 4 10 8 6 2 0 1 1 2 4 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 2 1 1 1 1 0 1 1 1 1 2 1 1 0 1 1 1 0 1 2 1 2 2 3 4 0 8 34 16 4 13 5 2 2 3 17 57 3 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 80 80 s 1H | 76 75 ddd 1H J 13 22 75 | 74 74 t 1H J 74 | 73 73 t 1H J 22 | 70 69 ddd 1H J 13 22 75 | 38 38 s 3H | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1cnccc1NCCO | ir: 7 5 6 7 10 9 4 7 10 6 2 16 34 36 9 5 5 6 4 17 18 12 20 10 11 5 9 10 6 5 4 6 10 6 5 5 6 3 4 13 39 21 4 6 8 27 7 7 21 5 4 5 16 1 7 72 69 7 5 6 5 5 9 9 4 3 4 6 4 4 14 14 13 19 11 6 5 4 6 5 4 3 6 6 4 4 8 6 23 47 50 24 34 6 11 13 5 4 10 26 4 5 7 5 1 4 7 5 0 5 16 14 78 8 2 5 5 6 6 17 22 31 23 7 4 6 5 5 4 5 6 4 4 7 17 13 4 4 4 4 4 4 4 4 5 6 6 10 7 8 47 58 20 9 6 3 5 6 6 9 46 8 5 3 4 5 4 3 4 5 4 2 4 5 4 2 4 5 4 2 4 5 67 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 3 5 4 3 4 5 4 3 4 5 4 2 4 5 4 2 4 5 4 3 4 5 3 3 4 5 3 3 4 5 3 3 4 5 3 3 4 4 3 3 5 4 3 3 4 4 3 3 5 4 3 3 5 4 3 3 5 4 4 4 5 4 3 4 5 4 3 6 13 6 9 8 21 26 3 5 6 3 3 6 17 4 3 5 5 5 4 5 5 4 4 5 8 5 5 31 100 59 22 15 21 15 18 6 5 4 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 4 3 4 5 3 3 4 5 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 4 5 4 3 4 5 4 3 4 5 4 3; 1HNMR: 90 90 d 1H J 13 | 86 85 dd 1H J 15 35 | 70 70 d 1H J 35 | 66 65 t 1H J 45 | 42 41 t 1H J 55 | 37 36 dt 2H J 44 52 | 36 35 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCOc1ccc(-c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1CCO | ir: 4 8 6 9 7 6 5 7 6 4 8 15 13 6 8 11 6 5 4 6 10 4 0 5 5 8 10 3 11 4 13 3 3 1 4 16 12 16 7 11 54 62 10 2 4 3 10 100 61 14 7 3 3 3 16 9 7 9 3 6 9 20 3 3 15 11 17 40 60 34 10 12 20 13 10 5 8 10 3 5 18 2 2 4 4 7 21 12 13 44 69 27 36 13 14 5 2 4 5 1 3 6 2 2 2 2 2 1 2 2 7 3 11 5 8 14 7 9 6 3 5 3 4 2 3 5 9 5 5 4 4 4 4 5 19 2 1 1 2 4 14 12 63 17 16 3 2 4 2 2 3 9 32 10 12 5 22 5 5 1 18 22 24 58 53 2 5 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 4 2 2 4 2 2 2 2 7 10 8 18 29 55 34 15 4 6 6 40 61 12 4 2 2 2 3 2 2 2 2 3 3 1 2 3 10 50 28 7 24 9 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 dd 1H J 20 81 | 73 72 dt 1H J 9 20 | 69 69 d 1H J 81 | 67 66 d 1H J 22 | 65 65 d 1H J 22 | 49 49 s 2H | 39 39 s 3H | 38 38 s 3H | 38 37 q 2H J 58 | 35 35 s 3H | 29 29 td 2H J 9 57 | 23 22 t 1H J 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1ccc2ccnc(-c3c(F)cc(F)cc3F)c2c1 | ir: 2 4 19 3 3 25 10 2 1 2 2 2 16 5 2 3 2 3 16 79 0 4 2 3 1 14 2 1 1 2 2 2 5 2 2 5 1 2 4 1 1 2 2 2 1 1 1 2 10 22 4 2 2 1 1 13 26 3 1 14 4 4 1 0 3 6 1 14 7 5 3 2 2 17 3 7 2 6 1 2 2 2 1 1 1 1 1 1 2 2 1 2 2 1 2 30 3 7 1 1 2 2 1 1 11 3 2 1 3 3 6 8 21 3 4 14 5 3 4 36 7 2 1 3 4 6 16 9 6 2 1 2 2 1 0 2 3 5 1 4 5 2 2 6 27 91 10 1 1 3 1 3 6 6 22 3 2 7 16 3 100 1 2 2 1 0 2 4 3 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 1 1 3 2 3 10 17 52 81 38 7 6 2 2 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 88 87 m 1H | 86 86 d 1H J 45 | 81 80 m 2H | 78 78 m 1H | 70 69 m 2H | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CNC(=O)C(=NOC)c1ccccc1Oc1cccc(-c2ccc(Cl)cc2)c1 | ir: 1 3 1 3 3 1 2 1 1 1 4 2 5 1 3 1 1 1 1 1 2 1 1 3 5 16 2 1 0 1 3 2 2 2 1 1 1 3 11 29 6 3 2 100 4 1 2 60 4 4 2 0 1 3 4 55 2 1 1 0 1 1 3 1 1 1 0 3 10 5 1 3 2 3 1 5 2 1 3 2 1 1 2 1 1 1 1 4 1 1 0 1 1 1 1 1 1 4 1 1 1 1 0 0 1 1 1 0 1 1 1 2 4 1 0 1 1 2 1 11 9 2 1 4 2 1 1 1 1 2 1 1 1 1 0 10 0 7 1 0 29 1 5 6 4 2 22 5 5 31 2 2 4 1 2 5 1 1 1 2 3 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 2 3 5 19 52 27 7 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 3 21 12 9 2 2 1 1 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 77 77 dd 1H J 16 73 | 76 75 td 1H J 16 79 | 75 75 m 4H | 75 74 ddd 1H J 13 21 77 | 74 74 t 1H J 77 | 73 72 td 1H J 12 76 | 72 72 m 2H | 71 71 q 1H J 49 | 70 70 ddd 1H J 13 20 77 | 40 39 s 2H | 29 28 d 3H J 48 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCc1nc2cnc3ccc(OCc4ccccc4)cc3c2n1C | ir: 5 4 4 4 4 7 14 10 8 8 5 8 4 3 1 3 1 8 4 3 12 7 4 6 5 2 2 2 4 9 28 12 7 4 7 6 5 0 9 100 11 8 8 14 6 9 9 2 1 2 1 1 1 5 27 34 30 10 8 9 6 3 4 3 4 12 10 31 36 13 2 1 2 2 1 3 3 5 3 7 11 2 1 1 1 1 2 3 14 14 7 5 5 6 6 3 2 7 4 2 1 1 1 1 1 2 2 2 3 2 0 3 4 2 2 3 2 3 5 7 8 6 6 7 20 6 3 3 4 2 1 2 3 3 36 22 13 5 14 12 11 18 13 10 4 6 9 5 4 8 23 24 8 4 3 8 5 6 3 1 16 4 1 1 1 1 1 2 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 0 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 1 0 1 1 1 1 1 1 1 2 3 2 1 2 2 3 2 5 6 13 6 21 48 70 43 11 7 4 2 2 2 2 2 1 1 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 90 89 s 1H | 80 79 d 1H J 83 | 75 75 d 1H J 27 | 74 74 ddt 2H J 9 14 67 | 74 73 m 2H | 73 73 m 1H | 71 71 dd 1H J 27 82 | 51 50 t 2H J 9 | 37 37 m 5H | 33 33 s 2H | 30 29 t 2H J 54 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(CN2CC3C=CC(C2)C3(OC)OC)cc1 | ir: 4 3 5 2 2 6 6 6 4 2 4 2 4 10 8 2 0 4 2 1 6 7 11 12 10 5 2 1 3 7 3 8 22 16 2 2 4 5 3 2 4 2 1 1 1 3 4 7 5 5 4 3 18 19 12 33 32 13 6 24 19 4 8 9 5 10 4 4 4 23 27 1 4 3 10 2 2 1 1 3 2 19 37 14 6 5 10 8 12 3 6 2 2 8 4 15 6 16 15 9 8 8 6 1 4 2 2 3 2 3 8 10 7 7 10 13 16 8 21 15 9 4 5 4 4 5 5 11 3 1 0 3 9 15 9 4 3 5 4 2 1 1 1 2 1 2 4 6 30 18 6 6 15 3 2 1 1 0 1 1 1 5 3 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 2 2 1 0 1 1 1 2 2 2 2 4 6 3 9 11 16 35 100 22 2 6 3 2 3 2 1 2 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 72 dt 2H J 9 86 | 68 68 m 2H | 61 60 m 2H | 38 38 s 3H | 36 35 m 2H | 33 33 s 5H | 33 32 dd 2H J 38 109 | 30 29 dd 2H J 38 109 | 27 27 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCN(CCc2cccc(CCc3ccc(OCc4ccccc4)nn3)c2)CC1 | ir: 2 4 3 3 2 6 16 6 2 3 5 2 2 1 2 2 2 2 3 2 4 4 6 4 2 2 3 2 5 2 5 14 6 10 3 3 2 2 3 14 20 5 4 3 6 5 25 27 12 6 4 0 24 20 5 5 4 3 6 2 3 2 2 2 7 18 9 5 17 20 5 1 2 2 2 3 2 5 8 11 54 5 6 28 9 4 2 10 33 28 4 3 3 3 2 7 3 8 10 5 6 6 3 2 2 3 1 2 2 2 1 4 10 3 0 1 2 6 6 2 8 5 0 3 2 5 2 3 5 3 4 6 5 10 10 22 7 5 4 2 16 15 27 29 10 5 3 6 8 52 11 7 17 2 3 14 4 4 4 1 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 3 5 2 2 3 2 2 2 3 6 7 26 15 53 100 33 30 8 2 5 5 2 2 2 2 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1; 1HNMR: 74 74 ddt 2H J 9 16 66 | 74 73 m 2H | 73 73 m 2H | 72 71 t 1H J 79 | 71 71 dddq 2H J 11 21 78 98 | 70 70 d 1H J 84 | 69 69 tp 1H J 9 18 | 54 53 t 2H J 9 | 31 30 ddt 2H J 10 82 92 | 30 29 ddq 2H J 10 83 90 | 28 27 ddq 2H J 8 55 72 | 27 27 m 2H | 27 26 m 8H | 24 23 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](CO)C1 | ir: 4 6 2 5 7 2 1 1 3 5 6 4 5 6 5 9 12 8 8 9 11 4 13 4 4 6 24 59 46 70 32 18 19 11 9 3 5 1 10 16 11 8 3 3 2 2 1 2 2 1 2 2 1 1 1 4 2 2 4 4 2 0 2 4 2 5 4 3 4 6 5 4 1 5 2 2 1 1 2 2 0 1 1 2 1 1 2 2 6 1 3 10 15 2 3 6 20 15 11 4 3 4 5 7 3 3 3 4 7 3 7 4 6 5 5 4 5 3 6 6 8 6 4 6 2 4 3 3 4 4 4 5 2 3 2 8 2 2 2 2 2 4 7 24 51 66 27 3 10 100 3 5 3 1 1 1 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 2 1 1 1 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 3 2 0 3 3 2 0 2 3 4 4 4 7 27 5 5 33 14 5 7 9 22 28 4 5 2 2 1 2 2 2 2 2 1 1 1 2 3 3 13 18 35 35 7 4 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 74 73 m 5H | 51 51 s 2H | 49 49 d 1H J 84 | 47 46 d 1H J 86 | 38 37 dt 1H J 55 121 | 37 35 m 3H | 30 30 t 1H J 54 | 19 17 m 5H | 16 15 m 3H | 14 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2nc(-c3ccccc3)ccc2c1 | ir: 1 1 14 1 1 1 0 1 1 1 1 1 1 1 4 1 2 9 18 1 0 1 1 0 0 1 3 1 6 11 14 4 3 2 2 3 1 1 1 3 15 60 6 3 2 10 5 3 2 0 1 1 15 60 2 97 64 7 1 1 1 1 3 1 6 4 4 2 5 7 3 20 2 2 3 1 1 4 4 7 1 1 1 1 1 1 1 5 3 1 1 4 11 8 1 2 12 4 1 1 1 1 0 1 3 12 10 1 0 1 1 1 0 1 1 2 2 2 2 2 6 2 2 2 1 17 4 2 1 2 1 3 2 16 0 3 6 77 17 3 2 4 10 70 9 8 2 6 20 11 20 20 9 4 9 22 31 10 1 0 1 2 8 0 0 1 2 0 1 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 1 1 2 1 1 1 1 0 1 1 1 1 2 2 6 6 7 17 45 100 82 23 6 5 3 7 4 2 1 1 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 dd 1H J 21 81 | 81 80 d 1H J 80 | 80 79 m 2H | 79 79 d 1H J 80 | 76 76 t 1H J 21 | 75 74 m 3H | 74 74 m 1H | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F | ir: 10 2 4 2 2 5 3 3 3 15 3 14 8 10 25 8 11 5 4 4 5 16 4 2 2 3 2 4 5 21 3 1 2 3 3 2 3 7 2 1 3 12 7 3 2 10 24 37 13 40 47 42 48 100 37 16 12 0 4 5 6 13 9 32 13 8 16 49 22 17 17 37 52 28 18 20 3 6 3 4 18 3 4 2 2 4 3 5 2 2 4 8 61 15 7 7 3 7 7 5 7 3 6 15 5 9 13 13 3 33 99 4 20 10 4 4 7 13 8 24 71 40 13 12 15 6 8 11 17 25 11 15 9 7 3 8 10 26 8 4 4 2 3 6 4 2 1 5 12 15 6 30 68 9 4 4 15 11 3 1 3 3 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 2 2 4 3 4 3 2 3 5 6 3 3 2 3 6 7 14 34 11 27 70 47 69 21 7 6 3 2 4 2 2 2 2 2 2 2 3 2 15 33 61 38 7 3 1 3 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 74 73 m 1H | 73 72 m 2H | 68 68 d 1H J 9 | 45 44 tt 1H J 56 67 | 41 41 dd 2H J 8 55 | 41 40 ddd 2H J 7 38 66 | 38 38 s 3H | 14 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)CCc1ccc(Cl)c([C@H]2CO2)c1 | ir: 11 13 14 11 6 7 9 7 3 8 9 8 6 4 3 2 4 4 5 2 2 6 5 2 3 17 5 5 3 3 3 3 3 2 12 16 18 26 10 8 8 15 13 4 9 3 4 4 7 3 6 12 16 47 35 17 5 5 4 2 3 3 6 6 6 7 7 7 14 38 14 7 9 23 22 18 10 5 2 3 18 23 4 5 5 3 7 3 4 4 11 22 12 10 11 100 35 14 6 3 44 39 9 5 6 3 1 3 5 4 4 6 9 20 15 16 4 12 9 13 13 13 20 11 10 8 7 6 13 7 7 8 16 16 12 11 8 7 4 5 6 7 12 29 48 39 32 32 5 4 4 6 5 22 24 5 3 3 4 3 3 3 3 4 2 0 1 3 2 0 2 3 2 0 2 3 1 0 2 3 2 0 2 3 1 1 2 3 1 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 2 5 4 5 5 4 11 12 8 4 10 8 19 8 4 20 67 54 21 43 45 34 16 13 7 4 9 5 1 3 5 2 1 2 3 2 1 3 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 0 1 3 2 0 1 3 1 0 2 3 1 0 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2; 1HNMR: 73 73 d 1H J 86 | 72 72 dt 1H J 9 18 | 71 70 ddt 1H J 9 20 87 | 42 41 q 2H J 65 | 41 40 m 1H | 35 34 dd 1H J 22 77 | 31 30 dd 1H J 33 77 | 29 28 ddt 2H J 9 75 81 | 27 26 m 2H | 13 12 t 3H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Clc1ncnc2[nH]cc(I)c12 | ir: 14 2 0 2 4 1 0 7 9 5 1 3 3 4 5 10 3 1 1 2 3 3 16 9 2 5 4 5 3 1 1 3 3 13 3 5 4 1 2 3 4 2 4 47 25 33 35 37 19 9 7 4 3 1 4 12 7 1 4 7 3 6 4 8 6 2 3 4 2 0 3 16 6 7 3 3 1 2 2 3 1 1 3 3 1 1 3 3 6 4 2 3 2 3 13 16 3 1 3 2 1 3 16 100 3 2 3 3 19 7 21 5 1 2 5 10 3 3 4 5 3 7 12 3 1 2 3 2 5 3 4 2 2 2 3 1 1 2 3 1 1 2 6 1 1 2 2 1 1 3 2 1 1 3 2 2 8 3 2 1 1 3 2 1 1 3 2 5 2 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 1 2 3 2 1 2 3 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 3 2 1 1 3 2 1 2 3 2 1 2 4 3 1 2 3 8 9 38 10 11 7 5 4 2 2 2 3 2 1 2 3 1 1 2 2 1 1 2 3 2 1 18 23 4 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1; 1HNMR: 87 87 s 1H | 85 85 d 1H J 62 | 78 77 d 1H J 62 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cncc(-n2cnnn2)c1 | ir: 56 19 5 6 17 13 6 9 14 4 2 6 8 4 2 9 9 8 5 9 12 13 6 9 8 6 7 8 34 12 5 14 19 39 100 52 13 4 7 9 13 10 6 11 7 5 4 7 5 3 5 8 15 11 8 12 6 0 5 9 5 4 11 10 5 5 6 8 30 19 7 7 4 2 10 24 13 9 8 9 9 11 18 7 6 8 13 59 56 14 9 6 3 3 6 5 3 4 7 5 2 3 7 5 2 4 8 5 2 8 21 15 40 12 22 65 23 29 23 39 13 13 46 24 31 20 33 27 24 11 10 6 5 8 9 4 4 7 7 3 4 7 7 8 12 69 13 6 4 7 23 15 20 14 7 5 9 13 17 22 46 34 7 4 5 8 5 2 4 7 4 1 4 7 4 2 4 7 4 2 5 7 4 2 5 6 3 2 5 6 3 2 5 6 3 3 5 6 3 3 6 5 3 3 6 5 3 3 6 5 2 3 6 5 2 4 6 5 2 4 6 4 2 4 7 4 2 4 7 4 2 4 7 4 2 5 6 4 2 5 6 4 2 5 6 3 2 5 6 3 3 5 6 3 3 5 5 3 3 6 5 3 3 6 5 3 3 6 5 3 4 6 5 2 4 6 5 2 4 7 5 4 6 8 8 5 27 39 20 23 8 10 7 4 5 7 4 2 5 6 3 2 5 6 3 3 5 6 3 3 5 5 3 3 5 5 3 3 6 5 3 3 6 5 3 3 6 5 2 4 6 5 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 4 6 4 2 5 6 4 3 5 6 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 5 5 3 3 6 5 3 4 6 5 3 4 6 4 2 4 6 4 2 4 6 4 2; 1HNMR: 92 92 s 1H | 90 90 p 2H J 17 | 87 86 t 1H J 17 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)N[C@@H]1CCN(c2ccc(OCc3cccc(F)c3)cc2)C1=O | ir: 0 0 0 2 1 2 1 1 1 1 2 2 2 4 5 7 18 4 2 3 1 1 1 6 4 2 3 1 4 6 4 2 0 2 1 0 1 4 4 21 90 14 1 4 2 1 7 11 4 3 1 4 12 5 17 6 2 5 1 1 1 1 1 1 3 3 5 3 4 9 5 1 1 1 6 4 1 2 1 2 2 4 1 0 0 0 1 1 8 3 1 1 0 0 1 2 1 1 3 1 1 1 1 2 0 1 1 2 9 9 2 1 1 1 2 1 0 0 1 1 1 2 3 2 3 2 6 4 1 10 1 1 1 0 0 0 1 1 0 1 5 2 1 1 0 2 14 6 33 14 7 19 4 5 6 5 3 15 100 26 4 4 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 2 1 2 4 16 46 16 5 1 2 1 1 1 1 0 0 1 2 1 0 1 2 43 9 0 0 0 0 2 11 10 5 2 5 1 34 60 8 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 74 73 m 2H | 74 73 m 1H | 73 72 ddt 1H J 10 17 75 | 71 70 m 2H | 69 69 m 2H | 69 68 d 1H J 82 | 58 57 s 2H | 51 50 t 2H J 8 | 43 42 dddd 1H J 17 24 42 83 | 40 39 ddd 1H J 58 76 132 | 39 38 dddd 1H J 16 57 75 131 | 24 23 dddd 1H J 24 58 75 133 | 22 21 dddd 1H J 43 57 75 130 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C#C[C@@]1(O)[C@H](OC(=O)C(C)C)[C@@H](COC(=O)C(C)C)O[C@H]1n1ccc2c(N)ncnc21 | ir: 6 5 5 11 6 5 3 6 12 23 16 5 4 8 5 4 4 4 12 6 6 8 3 5 11 10 3 3 7 3 5 22 39 10 7 2 3 3 4 21 62 11 36 23 7 6 5 5 3 6 14 1 2 2 4 12 2 1 2 2 2 3 7 3 10 3 3 2 7 1 6 7 4 2 6 7 9 5 17 17 21 29 4 2 3 2 1 2 3 6 4 2 3 3 0 3 6 11 7 3 4 4 13 7 15 23 22 9 1 3 3 2 1 3 2 4 3 5 8 6 9 7 7 3 4 3 2 2 3 4 5 1 2 3 2 7 11 3 4 4 2 5 5 6 58 9 22 70 14 28 26 60 92 10 10 35 6 1 47 30 2 3 1 2 2 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 3 5 9 8 5 7 10 7 3 3 9 7 5 9 4 1 4 5 1 1 1 1 2 2 1 4 16 23 4 2 3 1 1 1 2 1 1 3 10 100 7 1 1 2 1 1 1 2 1 0 1 1 1 1 0 1 1 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 82 s 1H | 75 75 m 1H | 70 70 s 2H | 67 66 d 1H J 64 | 60 60 dt 1H J 8 15 | 53 53 dtd 1H J 7 18 46 | 47 47 m 1H | 45 44 ddd 1H J 17 31 117 | 42 42 ddd 1H J 16 31 117 | 38 38 s 1H | 29 29 s 1H | 26 25 m 2H | 12 11 m 13H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1 | ir: 2 7 1 11 1 0 1 0 0 0 0 1 2 1 0 1 1 3 1 1 3 6 1 4 1 1 1 5 2 4 5 5 4 1 3 2 1 1 1 1 1 1 1 0 2 8 4 7 6 3 5 9 2 4 4 1 1 2 1 1 0 0 0 1 0 1 4 10 6 9 2 1 1 1 1 6 14 4 3 2 1 1 2 30 1 1 1 1 1 1 1 13 2 1 1 1 1 15 6 5 0 8 2 5 2 2 1 5 0 3 0 1 1 2 3 4 2 1 1 0 1 1 0 19 3 1 1 1 7 1 0 1 1 0 0 1 1 1 2 89 9 2 1 0 1 0 0 9 0 1 1 20 4 1 12 1 0 1 0 1 4 4 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 5 3 2 1 0 1 1 3 0 9 7 21 100 42 10 3 2 2 2 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 92 92 s 1H | 77 76 dt 1H J 8 43 | 76 76 q 1H J 21 | 75 75 dtd 1H J 13 20 77 | 75 74 t 1H J 78 | 74 73 ddd 1H J 13 22 79 | 46 45 dd 2H J 9 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CON(C)C(=O)[C@H]1CCCN1 | ir: 1 1 0 1 1 1 0 2 1 1 0 1 1 0 0 1 1 1 0 1 1 4 2 1 1 1 1 1 1 4 9 7 3 1 1 2 1 1 1 1 1 1 2 2 2 1 2 4 6 3 2 0 2 8 10 4 3 1 1 2 1 4 4 5 5 5 3 16 14 4 3 4 4 1 2 2 1 1 1 1 1 1 1 1 0 0 1 1 0 1 2 1 1 1 3 4 3 1 1 1 5 13 10 3 3 6 8 9 10 14 7 5 3 6 11 13 9 5 6 8 15 4 6 8 2 1 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 23 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 2 1 2 1 1 3 1 2 6 4 3 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 2 2 0 4 81 100 4 1 1 1 1 1 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 38 38 dddd 1H J 17 29 40 58 | 36 35 s 2H | 35 34 dt 1H J 29 57 | 31 30 m 1H | 30 30 s 3H | 29 29 m 1H | 21 20 dtd 1H J 27 55 124 | 19 18 m 2H | 18 17 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cnc(N2CCN(C(=O)c3ccc(N4CCOC4=O)cc3N3CCOC3=O)CC2)c(C)c1 | ir: 11 6 5 4 2 3 3 3 9 2 2 5 3 2 7 4 5 3 3 4 8 5 8 5 5 2 2 3 2 3 5 6 4 19 6 7 32 46 21 71 30 23 11 6 5 6 3 2 5 1 6 1 2 18 60 7 4 3 2 2 4 7 5 5 4 9 29 18 13 8 3 2 4 2 2 2 1 2 2 1 2 12 15 47 15 4 14 8 7 5 5 6 4 3 5 6 21 13 5 5 3 3 3 5 9 16 7 6 5 14 61 13 15 18 9 9 17 10 29 15 12 11 15 11 10 14 8 10 41 20 6 12 21 6 82 10 5 8 10 36 8 5 7 16 4 5 10 46 20 16 57 100 13 26 46 11 7 4 3 0 13 3 5 74 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 4 7 10 7 3 3 5 3 3 6 32 14 15 50 35 13 4 2 4 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 78 78 q 1H J 10 | 77 77 d 1H J 83 | 75 74 dd 1H J 22 82 | 72 72 d 1H J 22 | 71 71 m 1H | 44 43 dt 4H J 42 129 | 42 41 t 2H J 42 | 41 40 t 2H J 42 | 37 37 m 4H | 36 36 m 4H | 24 23 d 3H J 8 | 22 21 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)c1ccc(N2CCN(C(=O)c3cc(C(=O)N(C)C)ccc3N3CCOCC3)CC2)c(F)c1 | ir: 9 6 11 10 9 6 4 5 6 3 3 5 6 6 5 2 3 4 5 7 5 7 6 9 10 7 6 17 48 9 25 27 8 5 11 5 29 57 10 14 11 9 13 6 4 4 17 2 4 4 5 0 2 5 18 82 5 7 25 23 5 3 6 4 10 15 35 6 10 14 15 9 9 0 7 6 3 5 2 3 2 3 3 19 17 9 7 10 9 6 3 5 11 4 6 13 6 11 44 20 7 7 9 5 7 3 23 5 5 6 3 9 16 15 13 6 11 7 6 13 22 16 9 21 41 74 14 13 7 14 13 7 23 6 6 6 3 5 3 4 4 5 21 51 30 34 22 27 44 21 15 74 11 5 5 5 3 2 2 2 2 1 3 19 3 2 2 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 5 3 2 4 5 3 5 3 4 4 3 6 7 10 22 10 23 100 53 33 6 3 4 3 3 1 2 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2; 1HNMR: 83 83 d 1H J 22 | 78 77 dd 1H J 20 82 | 77 76 dd 1H J 22 88 | 76 75 dd 1H J 21 121 | 71 70 d 1H J 82 | 70 69 dd 1H J 47 88 | 38 38 dd 4H J 43 52 | 37 36 m 4H | 34 33 m 4H | 32 32 m 4H | 30 30 s 5H | 26 26 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O | ir: 1 1 1 1 1 2 2 2 4 6 1 16 34 18 18 12 24 29 10 39 55 85 28 16 12 14 8 8 3 16 17 19 21 17 29 11 8 6 6 2 12 14 12 9 9 3 5 1 5 2 2 1 2 5 2 1 1 1 2 6 2 3 4 7 1 2 3 2 1 5 4 5 3 4 8 4 31 58 47 14 37 10 4 5 8 6 8 7 4 11 2 1 2 2 1 2 6 6 4 2 1 2 1 1 2 2 7 2 4 7 4 5 4 5 1 3 7 6 11 18 13 4 9 19 6 7 2 2 3 3 3 2 3 2 4 8 7 2 8 9 6 2 59 100 28 85 58 13 25 5 5 3 1 2 1 1 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 1 1 1 0 1 1 1 3 1 2 3 5 2 1 2 2 10 7 8 3 6 12 9 15 9 5 1 2 1 1 1 2 7 83 11 7 1 1 1 2 1 3 3 4 6 28 24 39 14 29 6 5 2 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 75 d 1H J 84 | 73 72 m 3H | 72 71 ddt 2H J 8 15 75 | 43 42 dt 1H J 73 84 | 29 28 td 2H J 9 84 | 26 25 m 2H | 17 15 m 2H | 15 14 ddd 1H J 72 80 135 | 9 9 d 3H J 65 | 9 8 d 3H J 65 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1Cc2c(I)[nH]c3nccc(c23)-c2cc(F)ccc21 | ir: 2 3 1 1 1 1 0 1 8 5 1 1 1 1 1 1 2 6 3 0 0 2 4 1 1 1 1 2 3 4 4 2 2 1 2 1 1 0 1 1 11 3 3 1 3 2 1 0 2 1 1 1 2 2 15 9 2 3 5 15 10 5 3 2 6 77 72 100 9 38 11 8 7 3 5 3 1 2 4 6 4 1 2 2 1 2 2 3 3 13 27 9 1 1 6 2 3 3 7 53 23 2 3 1 2 1 4 8 10 8 9 11 11 3 3 1 2 2 2 1 2 4 5 3 1 2 5 1 3 9 5 7 4 4 5 1 1 1 1 0 0 1 1 2 3 3 30 4 3 6 5 21 3 2 2 1 1 1 1 0 0 1 1 1 1 3 1 0 0 2 1 0 0 1 1 1 1 9 9 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 2 1 1 2 3 2 1 2 2 2 2 2 4 8 35 19 42 62 50 10 6 5 2 1 1 2 1 4 33 10 3 1 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 90 89 s 1H | 85 85 d 1H J 44 | 76 75 d 1H J 44 | 73 73 dd 1H J 26 121 | 71 70 m 2H | 49 49 s 2H | 31 31 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)COC(=O)c1ccccc1O | ir: 4 2 3 3 2 3 5 8 7 3 2 3 3 4 4 6 5 3 4 7 12 13 13 22 17 11 4 3 4 4 3 3 2 2 2 3 7 8 5 5 4 0 47 42 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 4 3 3 3 2 5 4 3 3 6 4 3 3 3 10 9 3 3 4 5 4 7 5 2 2 3 4 4 8 14 26 8 3 2 3 3 3 6 5 3 3 3 4 9 11 10 7 7 11 11 3 3 3 2 2 2 3 2 3 3 3 9 8 4 3 10 3 3 2 2 3 2 2 2 3 3 3 5 8 3 2 2 2 2 2 3 5 32 3 2 2 12 9 4 4 6 6 2 3 7 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 3 3 2 2 2 3 4 2 3 7 6 4 6 32 21 6 4 22 100 32 6 2 3 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 78 78 dd 1H J 16 81 | 75 74 td 1H J 16 81 | 70 69 dd 1H J 14 84 | 69 69 td 1H J 15 79 | 41 41 d 2H J 51 | 21 20 dtt 1H J 52 74 148 | 10 9 d 6H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)Oc1ccc(-c2cnc(-c3ccccc3)nc2Cl)cc1OC(C)=O | ir: 0 0 1 1 0 1 1 0 0 0 1 1 1 2 1 2 1 2 2 1 2 1 5 3 4 2 2 0 3 6 4 2 1 3 4 5 5 8 100 41 4 1 1 2 1 0 1 1 2 1 3 1 1 1 2 8 3 2 2 1 1 0 1 1 1 1 3 6 3 2 2 2 2 1 1 4 1 1 1 2 0 0 0 0 0 0 1 1 0 1 1 1 1 2 2 6 1 0 1 1 1 1 2 2 1 1 1 1 0 1 2 1 0 1 1 1 1 3 4 2 2 2 3 7 9 14 9 2 8 16 2 1 0 1 1 0 0 1 1 1 0 6 13 5 41 5 3 2 2 2 2 3 1 2 1 5 12 1 0 0 1 0 1 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 2 2 2 6 6 10 10 28 18 3 2 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 89 89 s 1H | 83 82 dt 2H J 13 91 | 76 75 m 3H | 75 74 d 1H J 18 | 74 74 dd 1H J 17 85 | 73 73 d 1H J 84 | 23 23 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c([nH]1)CCC2Cc1cccc(C2CC2)c1 | ir: 2 3 6 4 4 11 4 2 1 1 1 1 1 1 1 2 2 2 2 3 5 4 28 34 11 5 4 1 1 3 2 4 9 5 2 9 3 3 3 8 17 3 2 2 3 12 8 32 12 16 9 2 2 1 2 1 1 2 1 7 9 2 1 0 1 1 1 3 11 5 2 1 3 2 4 5 2 4 2 1 1 1 1 4 1 1 9 2 10 6 6 5 63 11 19 3 4 2 4 2 2 1 1 1 9 7 2 10 7 3 1 7 5 4 16 3 14 14 7 5 6 5 22 17 11 18 4 4 13 1 0 1 2 1 0 2 2 0 0 6 12 2 1 12 6 3 100 4 2 4 8 15 3 3 4 15 2 2 1 7 22 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 1 1 1 1 1 2 1 0 1 1 1 3 2 4 3 1 3 13 6 4 18 7 45 87 14 38 20 13 16 2 2 3 1 1 1 2 1 2 1 1 1 1 1 1 2 2 4 12 20 24 7 6 3 8 7 9 13 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 91 91 s 1H | 72 72 m 1H | 72 71 dddt 2H J 10 21 45 82 | 71 70 tt 1H J 10 18 | 65 65 d 1H J 7 | 40 39 s 2H | 31 30 m 2H | 30 29 ddd 1H J 45 63 146 | 29 28 m 2H | 25 25 m 1H | 22 22 dddd 1H J 44 52 62 125 | 20 19 m 1H | 14 13 m 2H | 11 10 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1 | ir: 6 4 2 4 5 6 3 5 7 11 11 17 18 4 4 4 2 6 2 3 4 1 1 1 2 3 3 1 0 1 1 1 1 1 1 0 2 5 2 1 1 4 15 4 3 2 2 2 1 2 3 1 14 28 18 9 3 1 2 8 10 15 4 2 2 2 5 5 3 8 4 2 2 1 6 8 2 1 2 2 1 1 0 2 1 1 3 2 4 1 1 1 3 19 6 5 8 10 4 2 2 1 2 8 5 2 4 4 2 3 2 7 1 2 4 3 3 2 13 10 15 13 17 8 5 5 13 13 4 10 3 9 4 4 5 25 7 6 1 3 1 2 1 1 1 3 7 10 21 17 9 46 4 7 3 2 4 3 1 1 1 1 1 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 2 2 2 1 2 1 2 1 3 2 2 3 4 5 6 11 13 18 100 36 11 10 7 3 2 3 1 2 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 80 79 m 1H | 78 78 ddd 1H J 14 22 80 | 77 76 m 2H | 76 75 ddd 1H J 14 69 86 | 75 74 ddt 1H J 9 70 78 | 74 73 ddt 1H J 8 17 74 | 71 71 m 4H | 47 46 dt 1H J 9 117 | 46 45 dt 1H J 7 115 | 42 41 dt 1H J 33 64 | 40 39 dd 1H J 33 119 | 37 36 m 2H | 35 34 ddd 1H J 60 87 121 | 33 32 m 1H | 23 23 s 3H | 22 21 ddt 1H J 59 86 130 | 19 18 ddt 1H J 58 86 130 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)C1Cc2ccccc2N(C(=O)OCc2ccccc2)C1 | ir: 6 12 13 20 20 16 7 6 8 16 16 10 29 11 6 8 16 4 12 8 28 54 59 24 14 25 8 4 6 9 6 16 7 0 1 4 4 2 19 40 24 23 38 81 3 3 2 4 1 2 2 2 3 2 2 1 2 2 3 1 1 1 2 2 1 1 5 2 5 6 3 2 5 3 2 4 10 5 11 78 7 6 5 2 3 6 6 4 7 33 32 5 2 3 4 4 5 15 14 6 4 2 4 12 2 3 7 7 3 2 3 5 2 13 2 3 1 2 6 13 15 9 4 10 9 4 8 24 4 5 8 6 5 4 17 18 6 6 4 5 3 6 28 100 16 4 6 5 6 20 38 18 3 4 2 9 2 1 1 2 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 3 2 3 3 4 7 6 8 16 15 50 87 43 8 6 3 2 1 3 4 35 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 75 75 dd 1H J 14 74 | 74 73 d 4H J 42 | 73 73 m 1H | 72 72 ddt 1H J 9 18 84 | 72 71 td 1H J 17 75 | 70 70 m 1H | 53 52 s 2H | 43 43 dd 1H J 53 118 | 41 40 dd 1H J 53 118 | 34 33 ddd 1H J 8 77 143 | 32 31 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc2nc(C)c3c(C)nc(-c4ccccc4OC)n3c2n1 | ir: 6 5 6 14 13 15 6 6 6 5 9 35 9 7 6 7 8 9 16 14 8 20 6 6 7 8 26 17 11 9 5 6 8 18 10 5 5 5 5 7 13 64 37 5 38 9 7 5 6 18 5 4 5 8 16 96 16 2 6 7 5 5 11 12 8 8 27 17 6 11 19 5 5 5 8 19 5 4 8 16 5 4 6 8 10 6 5 5 7 7 5 6 5 6 5 6 8 6 5 5 5 5 5 5 4 5 6 5 23 6 11 6 6 8 22 20 8 11 10 7 7 9 16 7 4 8 41 8 13 39 0 57 1 6 9 11 5 47 100 8 8 8 75 19 98 14 45 22 19 13 80 19 36 6 7 7 5 5 11 3 25 8 45 6 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 5 5 5 5 7 9 5 4 5 5 5 4 5 6 5 7 10 17 24 22 21 67 88 11 7 7 5 5 5 6 5 4 5 5 5 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4; 1HNMR: 80 79 m 2H | 73 73 td 1H J 13 76 | 72 72 td 1H J 13 77 | 70 70 dd 1H J 12 75 | 69 68 d 1H J 79 | 40 40 s 3H | 39 39 s 3H | 28 28 d 6H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSSCCc1scnc1C | ir: 3 3 1 1 2 2 8 3 15 26 7 2 3 1 0 1 2 1 0 3 5 8 3 2 2 1 1 5 6 3 2 4 47 23 4 3 2 1 1 1 1 1 1 3 5 20 12 4 2 7 3 3 5 1 2 2 1 5 12 3 2 2 3 4 1 0 3 8 10 2 3 7 6 2 2 1 2 4 1 10 24 3 4 4 2 3 3 2 2 2 2 2 1 2 8 5 10 53 20 12 1 2 3 2 1 2 8 5 29 46 66 19 2 4 18 8 10 15 59 7 6 13 16 7 4 2 5 2 4 11 5 1 1 2 2 3 1 1 2 1 1 28 8 3 2 1 2 1 1 1 1 1 1 1 1 0 1 1 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 3 1 2 3 2 1 9 6 3 8 9 22 14 8 6 12 16 8 9 100 50 8 13 12 10 2 3 3 2 1 1 2 1 0 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 84 84 s 1H | 31 30 t 2H J 52 | 30 29 t 2H J 52 | 24 23 s 3H | 23 23 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C(=O)O)c1ccc(N)c(N)c1 | ir: 5 7 8 17 7 3 5 4 4 8 15 12 10 10 7 3 6 9 9 3 32 9 13 3 8 9 3 2 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 2 2 4 10 2 2 3 2 2 2 1 2 1 2 4 5 2 2 2 2 3 2 4 3 5 3 9 11 9 2 6 3 1 2 2 2 2 2 5 1 2 2 3 13 2 4 2 2 1 2 3 1 1 3 2 1 1 1 1 1 2 3 3 1 2 2 2 1 6 2 3 4 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 2 2 3 26 7 2 1 2 2 3 7 3 4 7 14 4 2 4 26 7 2 2 2 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 2 1 2 2 3 8 4 2 2 1 2 4 1 0 13 62 10 3 2 1 2 2 1 22 25 7 2 2 1 2 1 2 2 3 5 100 14 4 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 68 68 d 1H J 80 | 67 67 m 1H | 66 66 dd 1H J 7 22 | 38 38 m 1H | 37 37 s 2H | 36 36 s 2H | 15 15 d 4H J 72 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)c1cc2c([nH]1)CCC2c1cccc(C#N)c1 | ir: 4 5 10 2 2 1 4 2 5 2 2 3 2 2 2 1 1 2 4 5 1 13 27 23 18 1 0 4 4 3 1 5 6 3 11 33 1 3 2 1 2 2 1 2 2 2 12 16 32 11 3 1 2 1 2 2 2 2 3 7 8 1 1 2 1 1 3 3 7 3 2 2 2 4 11 10 3 2 3 2 5 2 2 1 2 2 8 1 6 8 12 28 5 11 3 8 1 4 5 1 3 2 2 1 1 1 2 2 1 2 6 4 12 11 8 11 21 5 9 1 20 9 15 26 29 10 6 6 44 2 4 10 2 2 1 2 2 2 2 16 30 7 1 14 3 4 34 2 2 3 13 35 10 1 18 1 1 2 2 18 7 3 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 2 3 28 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 2 1 3 3 2 9 8 5 27 54 22 16 33 7 3 2 2 3 2 2 1 2 1 1 1 1 1 1 1 4 2 2 4 8 100 37 4 6 5 8 16 22 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 90 90 s 1H | 76 76 ddd 1H J 12 21 64 | 75 75 td 1H J 7 22 | 75 74 m 1H | 74 74 ddt 1H J 9 20 70 | 69 68 d 1H J 7 | 40 39 s 2H | 39 39 tt 1H J 10 49 | 30 30 ddd 1H J 45 63 147 | 29 28 ddd 1H J 46 64 148 | 25 24 ddt 1H J 47 64 128 | 22 21 ddt 1H J 46 62 128 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C=CCn1c2c(ccc1=O)C(=O)CCC2 | ir: 9 8 8 8 9 7 6 9 9 10 9 9 11 11 10 10 10 9 11 12 17 14 11 12 11 8 8 10 8 8 7 9 9 7 7 11 9 7 7 8 8 6 7 9 11 15 12 11 9 11 25 15 33 9 8 9 10 14 45 29 20 18 11 17 16 8 9 12 15 20 21 17 30 9 10 11 9 8 9 12 8 7 10 9 7 6 8 8 7 7 9 10 10 14 12 12 12 8 9 9 7 7 10 8 8 11 12 9 6 8 10 9 14 17 20 11 8 13 13 13 16 15 15 29 64 20 12 7 7 9 9 10 8 10 20 11 12 18 19 8 11 19 40 19 10 9 8 7 7 26 39 9 9 9 100 16 9 6 7 10 9 0 80 3 6 11 8 5 7 9 7 5 7 9 7 5 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 8 8 6 6 8 8 6 6 8 8 6 6 8 7 6 6 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 8 8 7 7 8 7 7 7 8 7 7 7 8 7 7 7 9 7 8 12 10 12 10 10 11 16 11 14 15 31 15 22 21 31 90 20 20 11 10 12 9 9 6 8 8 7 7 7 8 7 6 7 8 6 6 7 8 6 6 7 7 6 6 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 7 7 6 7 7 6 7 7 7 6 7 7 7 6 7 7 7 6 7 8 7 6 7 8 7 6 7 8 7 6 7 8 7 6; 1HNMR: 76 76 dt 1H J 10 99 | 67 67 d 1H J 99 | 59 58 ddt 1H J 60 119 168 | 53 52 ddt 1H J 13 24 168 | 51 51 m 1H | 44 44 dt 2H J 14 60 | 29 29 m 2H | 27 27 m 2H | 17 16 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cn1 | ir: 5 7 32 14 9 9 9 7 7 8 10 10 7 5 6 7 8 5 5 5 5 5 5 9 12 8 5 8 11 15 8 11 7 10 13 10 50 18 19 24 14 0 11 65 1 14 12 7 7 9 13 11 8 7 24 10 6 7 14 6 11 6 6 18 14 68 11 6 30 48 20 12 17 33 12 8 8 8 8 7 6 8 7 9 15 19 9 7 6 8 11 6 14 10 9 14 14 15 8 6 8 8 20 9 7 6 5 8 7 5 8 7 12 6 9 30 13 9 10 12 21 18 9 9 14 12 10 7 7 12 7 8 14 32 10 8 8 20 9 22 21 38 36 7 6 7 9 7 12 19 36 21 11 8 6 5 5 5 5 31 18 100 12 7 5 4 5 6 5 4 5 5 5 4 5 5 5 4 5 6 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 5 5 5 5 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 5 4 5 5 4 5 5 5 4 4 5 5 4 5 6 5 4 5 7 5 9 7 6 5 5 6 7 8 8 23 18 17 81 60 10 9 7 7 5 7 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 82 82 dt 1H J 9 19 | 74 73 m 2H | 73 72 m 3H | 69 69 s 1H | 68 67 d 1H J 80 | 66 66 s 1H | 59 59 m 2H | 54 53 m 2H | 51 50 d 1H J 115 | 48 48 d 1H J 114 | 32 31 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(-c2cc(C3(c4cncnc4)N=C(N)c4c(F)cccc43)ccc2F)c1F | ir: 3 2 3 3 5 3 3 3 2 2 3 2 3 3 3 3 3 3 2 3 2 3 2 3 2 2 3 2 2 2 2 2 2 3 3 11 4 5 2 3 3 2 2 2 2 1 7 7 6 3 3 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 4 2 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 3 3 4 5 3 2 2 2 2 2 2 2 3 3 4 2 2 2 2 3 3 2 2 2 2 2 3 8 2 2 2 2 3 2 3 5 4 3 6 13 5 5 5 4 2 5 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 5 7 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 8 7 2 2 2 2 2 1 1 3 4 0 6 100 1 4 3 1 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2; 1HNMR: 90 90 t 1H J 17 | 87 86 d 2H J 16 | 75 73 m 5H | 72 72 t 1H J 89 | 72 71 ddd 1H J 12 77 102 | 70 69 m 2H | 60 59 s 2H | 39 39 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#CCCNCCN | ir: 2 2 1 1 2 1 1 2 2 1 2 3 3 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 1 2 2 2 2 2 2 4 3 4 5 10 29 8 17 4 2 5 6 3 9 8 17 2 2 4 3 3 6 9 12 5 4 4 4 4 3 12 2 2 0 13 100 98 31 2 1 5 4 8 3 5 3 1 1 2 2 1 2 2 2 2 4 3 2 1 2 3 3 1 1 3 2 2 3 6 15 28 10 4 8 4 3 5 9 19 6 4 2 1 4 8 15 9 4 5 5 1 4 8 6 14 12 6 17 18 7 4 2 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 0 3 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 5 3 3 2 2 2 1 2 2 1 2 2 2 2 1 4 6 4 7 10 8 15 24 38 29 18 10 9 4 2 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 29 29 td 2H J 36 45 | 28 28 q 2H J 38 | 28 27 m 2H | 25 25 t 2H J 45 | 20 20 p 1H J 37 | 13 12 t 2H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1nccc(-n2cnc3cc(-c4ccnc(Cl)n4)ccc32)n1 | ir: 3 3 3 3 3 4 3 2 3 3 3 4 8 4 3 2 3 3 3 5 3 3 3 3 3 9 4 3 3 3 4 9 3 12 10 8 5 2 2 5 3 3 3 2 14 12 7 4 3 5 12 100 5 3 4 5 3 2 4 3 5 2 3 4 3 6 3 3 4 7 4 11 7 12 4 4 3 3 3 3 2 3 4 3 3 3 3 3 6 3 3 3 3 6 3 3 3 5 2 4 16 2 4 3 2 2 3 2 2 5 23 7 6 4 3 4 7 9 4 3 3 4 2 3 3 2 2 3 6 4 3 3 7 32 9 5 4 2 2 4 16 0 59 1 2 9 20 15 31 7 8 6 11 7 6 5 5 6 9 16 4 4 3 2 4 4 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 2 2 3 3 3 3 3 4 4 5 9 12 17 14 5 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 88 87 d 1H J 44 | 86 85 d 1H J 38 | 84 84 s 1H | 83 83 m 2H | 82 81 dd 1H J 20 82 | 79 79 d 1H J 44 | 77 77 d 1H J 38 | 26 26 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)=Cc1ccc(Br)cc1 | ir: 1 2 2 1 1 1 7 4 3 8 2 4 10 3 6 10 4 5 2 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 4 3 1 0 0 2 2 5 2 3 5 3 7 3 3 11 7 97 42 29 45 66 14 11 9 14 9 5 6 3 4 5 17 4 2 1 6 7 4 3 2 1 1 2 1 4 2 3 3 1 2 2 1 1 1 1 0 3 13 5 40 2 2 3 0 4 47 1 2 1 0 1 1 1 1 1 2 1 2 2 7 6 7 8 8 8 5 5 6 4 1 2 4 1 2 1 2 2 1 1 1 0 0 1 1 1 2 4 72 39 6 3 2 5 10 2 2 10 34 2 2 1 1 1 1 1 6 4 1 2 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 2 1 1 2 2 2 4 2 3 4 4 6 20 30 43 20 100 71 11 11 10 3 2 3 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 74 74 m 2H | 73 72 m 2H | 64 63 p 1H J 15 | 20 19 p 3H J 13 | 18 18 p 3H J 13 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)O)cn1 | ir: 18 7 9 5 19 17 10 6 6 6 6 30 26 23 24 28 16 32 23 39 41 5 15 15 4 5 7 5 7 2 1 2 5 6 40 13 47 19 4 2 2 2 2 1 1 3 3 2 6 2 2 1 9 29 11 8 2 0 1 2 3 3 50 10 2 1 5 9 6 5 25 4 4 4 11 11 7 9 37 39 45 42 49 86 38 100 35 2 6 15 17 27 3 2 1 1 1 1 2 7 19 3 7 9 1 1 0 0 0 1 5 4 2 1 1 1 1 3 9 5 9 8 16 9 0 2 3 5 13 3 2 1 1 2 1 1 4 46 16 2 1 4 1 1 14 30 3 3 90 23 2 2 2 1 2 1 1 1 6 90 4 1 1 1 0 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 1 1 0 2 1 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 2 3 2 1 1 2 1 2 2 7 5 3 19 9 12 4 1 2 1 1 1 2 3 6 8 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0; 1HNMR: 85 85 d 1H J 19 | 80 79 dd 1H J 20 93 | 70 69 d 1H J 93 | 49 48 q 2H J 26 | 48 48 s 1H | 38 38 s 2H | 29 29 s 3H | 19 18 t 3H J 25 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 | ir: 1 1 2 3 5 3 5 10 6 3 6 4 2 3 8 11 7 4 3 4 3 15 16 5 6 0 3 3 6 3 2 22 7 5 1 0 1 1 1 0 1 7 1 1 3 2 4 4 12 2 1 0 2 1 13 7 3 3 1 1 1 1 8 9 10 3 5 2 3 39 1 1 2 2 1 1 4 16 100 6 3 10 27 2 4 16 10 13 14 11 3 1 2 2 2 1 2 1 0 6 9 3 2 1 1 1 1 0 1 1 0 1 1 1 0 3 5 2 1 1 2 1 5 3 2 1 2 4 1 1 1 1 1 0 1 1 1 1 7 6 1 1 1 2 3 1 31 8 14 4 2 2 11 2 1 1 2 1 1 1 1 0 11 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 3 6 6 40 76 10 3 8 2 1 1 1 1 4 22 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1; 1HNMR: 82 82 t 1H J 21 | 81 81 ddd 1H J 13 22 80 | 79 78 ddd 1H J 12 22 90 | 76 75 dd 1H J 80 89 | 73 72 m 2H | 69 68 m 2H | 32 32 m 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCC(=O)OCC1CO1 | ir: 4 3 2 2 3 2 0 14 3 4 4 2 3 2 2 5 3 2 2 2 2 3 16 2 2 2 2 2 2 2 2 2 2 1 2 23 6 3 2 2 2 3 2 8 2 5 2 3 2 3 2 2 3 2 2 8 3 2 2 2 2 2 2 2 2 3 2 8 3 3 2 2 2 3 3 30 2 2 2 2 2 1 3 5 2 2 2 2 2 1 5 8 3 2 2 2 1 4 3 4 4 14 4 2 3 2 2 2 2 2 2 3 11 10 8 3 2 5 8 4 12 23 3 4 3 2 5 3 3 2 4 6 3 2 1 2 3 2 1 2 2 1 1 4 100 42 17 8 2 3 2 1 2 2 2 1 2 3 2 1 2 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 3 2 2 2 5 5 5 2 2 11 10 4 2 15 26 9 4 2 3 1 9 1 2 2 2 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 43 43 dd 1H J 34 114 | 41 41 dd 1H J 34 114 | 35 35 p 1H J 33 | 30 29 dd 1H J 31 77 | 28 27 dd 1H J 30 76 | 24 23 t 2H J 70 | 17 16 m 2H | 9 9 t 3H J 77 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)[C@H]1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N1c1ccn2ncc(Br)c2n1 | ir: 8 9 7 7 7 11 9 7 9 12 13 40 34 18 12 11 10 9 6 6 6 9 6 6 7 6 6 7 6 8 10 9 11 8 8 6 6 8 12 9 14 9 13 8 19 8 10 7 6 6 6 7 10 61 80 30 7 5 9 8 6 9 6 7 6 6 6 6 7 11 7 6 6 6 5 6 7 5 6 6 7 7 6 7 7 9 11 7 6 6 7 8 11 16 10 10 8 8 10 14 13 10 23 17 7 12 17 9 9 14 15 11 8 8 9 10 9 8 10 21 11 8 12 8 10 7 8 9 10 11 32 43 21 8 9 8 4 8 7 5 18 9 12 0 33 28 2 12 11 7 20 100 14 9 11 36 15 7 5 7 9 18 12 12 7 5 5 7 5 4 5 6 5 4 5 6 5 4 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 5 5 6 5 5 6 6 5 5 6 6 5 5 5 6 5 6 6 7 8 6 6 6 8 8 7 8 11 9 10 11 11 23 18 8 8 10 13 15 23 26 8 6 6 6 6 5 5 6 6 5 5 5 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5; 1HNMR: 89 88 d 1H J 70 | 80 80 s 1H | 72 71 d 1H J 68 | 43 42 ddp 1H J 15 47 96 | 40 39 qdt 1H J 19 38 61 | 39 38 dd 1H J 60 110 | 37 36 dd 1H J 32 105 | 36 34 m 4H | 21 20 dqd 1H J 18 70 142 | 19 17 m 3H | 17 16 m 1H | 15 14 s 7H | 10 9 ddd 6H J 15 70 214 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccc(-c2ccc(OC(F)F)c(C=O)c2)cc1 | ir: 6 3 2 3 5 6 2 4 5 4 2 6 13 6 3 4 6 3 3 5 7 3 1 4 5 11 13 8 18 8 3 5 4 4 7 6 7 44 9 10 3 1 6 4 3 0 2 5 3 0 2 7 13 12 28 31 13 1 17 11 22 25 17 15 5 1 3 4 5 7 10 8 6 3 17 44 24 3 5 4 2 1 4 4 4 4 7 8 6 2 4 4 1 4 4 3 1 2 4 5 3 9 33 7 1 2 6 10 9 14 6 4 1 3 6 4 1 6 9 12 9 12 10 9 4 4 4 3 3 5 4 2 1 3 4 2 2 5 29 4 2 4 8 5 18 87 7 4 4 5 6 3 5 8 12 4 4 13 14 4 6 4 2 1 3 5 3 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 11 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 0 2 4 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 4 3 1 3 4 3 1 2 4 3 1 3 5 3 1 6 6 14 15 33 100 40 19 16 6 6 3 4 4 3 2 2 3 2 1 2 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 1 1 3 3 1 1 3 3 1 1 3 3 1 1 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1; 1HNMR: 82 81 d 1H J 21 | 79 79 m 3H | 78 77 m 3H | 76 75 dd 1H J 22 88 | 73 72 d 1H J 89 | 67 66 s 0H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)Oc1ccc(NC(=O)OC2CCN(c3ncnc4ccsc34)CC2)cc1 | ir: 4 10 8 6 5 3 1 9 3 6 4 3 0 14 15 6 1 3 4 2 2 3 3 2 1 4 4 5 8 22 19 10 9 7 11 6 4 11 23 100 9 3 15 10 7 6 2 3 2 3 3 3 4 5 13 17 32 4 5 6 3 3 2 3 2 1 2 3 3 12 4 3 2 2 6 5 5 17 5 13 19 4 3 3 2 1 9 9 12 11 5 9 12 8 9 12 5 5 5 4 8 7 5 58 4 4 6 6 4 5 5 4 2 2 4 3 2 5 4 3 2 2 5 4 6 12 5 5 3 3 4 6 6 4 3 7 2 2 3 4 10 31 34 5 4 4 4 31 21 45 21 32 32 79 21 17 86 5 3 3 2 1 2 4 2 1 2 2 2 1 2 2 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 2 1 2 2 2 2 2 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 3 3 3 2 2 3 2 3 5 18 10 15 18 14 16 17 11 5 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 13 34 27 4 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 85 85 s 1H | 76 76 m 3H | 75 74 d 1H J 53 | 74 74 s 1H | 69 69 m 2H | 49 48 p 1H J 44 | 47 46 hept 1H J 57 | 38 37 ddd 2H J 63 90 135 | 37 36 ddd 2H J 62 90 136 | 22 21 dddd 2H J 44 63 90 132 | 19 18 dddd 2H J 44 63 90 132 | 13 13 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCNc1nc(N)nc2ccc(Br)cc12 | ir: 5 5 6 8 6 18 7 7 11 9 8 7 14 12 16 22 4 8 20 22 8 6 5 5 3 9 9 8 21 12 22 18 24 21 26 18 10 19 10 9 11 9 7 6 5 7 17 16 39 6 8 5 4 0 6 26 17 4 8 7 6 6 6 4 5 3 6 6 4 3 3 4 5 5 3 3 2 1 6 2 3 3 2 3 5 1 1 1 1 1 2 2 2 5 4 2 0 1 2 2 1 1 3 6 3 3 6 5 2 9 18 14 45 6 2 7 3 3 3 9 10 8 3 8 3 5 7 4 2 4 10 3 3 3 4 4 8 22 2 4 4 18 9 36 15 41 28 18 77 22 8 14 10 89 7 8 80 3 3 4 3 1 1 4 1 11 100 5 1 0 1 2 1 0 1 0 0 0 0 1 1 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 1 1 0 1 1 2 2 1 1 1 2 3 2 2 3 17 13 6 2 2 2 4 3 4 3 1 1 2 1 2 2 3 5 7 28 13 2 9 7 15 42 31 50 11 9 4 57 37 6 3 1 1 2 1 0 0 1 1 0 1 0 0 0 1 1 0 0 1 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 82 81 d 1H J 24 | 78 78 d 1H J 82 | 77 77 dd 1H J 26 82 | 70 70 t 1H J 49 | 65 64 s 2H | 37 36 m 2H | 36 35 td 2H J 8 52 | 34 33 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2cc(CBr)c(Cl)cc2F)c(Cl)c1C(F)(F)F | ir: 4 4 3 5 5 3 4 9 5 4 4 7 22 4 4 3 3 3 4 3 11 11 3 6 6 6 3 5 5 2 3 8 4 2 3 5 7 4 8 7 8 8 5 5 3 3 3 3 2 2 2 3 2 2 2 3 2 2 3 4 7 19 17 6 3 3 8 34 27 33 9 10 4 4 3 7 7 3 2 2 3 3 2 2 3 3 3 3 6 8 7 11 27 19 31 6 25 18 100 36 77 1 9 4 7 7 8 3 0 13 27 4 14 6 6 4 2 8 9 7 2 4 6 4 3 4 5 4 2 4 14 12 5 36 76 32 19 4 12 15 4 4 3 8 14 22 34 4 4 19 7 7 20 10 4 3 2 3 2 2 2 5 7 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 4 4 3 3 3 3 8 6 2 3 4 4 3 4 13 29 20 11 47 14 4 3 3 3 3 3 3 2 2 3 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2; 1HNMR: 77 76 dt 1H J 8 48 | 74 73 d 1H J 121 | 46 45 d 2H J 9 | 39 39 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCN(CC)CC(O)CNC(=O)c1c(C)[nH]c2c1CCCC2=O | ir: 2 1 13 5 0 3 3 7 4 3 6 4 6 10 9 9 11 12 8 18 6 19 15 42 27 60 55 10 6 21 15 8 7 4 6 3 5 18 1 2 3 2 1 2 3 2 5 8 100 11 2 7 4 11 3 2 4 6 1 2 1 1 2 2 2 4 2 2 3 16 14 9 4 9 35 4 7 0 4 3 2 2 11 8 14 20 16 9 3 3 4 5 3 5 25 50 51 29 9 4 2 8 5 2 3 6 4 10 7 16 6 2 2 5 6 4 4 6 6 10 14 6 8 32 38 5 5 7 7 4 8 2 2 5 4 9 5 13 23 3 3 19 13 4 2 1 2 16 8 4 4 7 84 3 2 8 1 1 33 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 6 2 2 3 2 4 2 3 3 4 15 17 3 3 5 10 26 73 67 35 14 2 4 2 1 1 1 1 1 1 1 6 2 2 3 6 6 15 27 40 79 37 6 3 1 3 9 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0; 1HNMR: 98 97 s 1H | 67 66 t 1H J 70 | 43 42 d 1H J 59 | 41 40 dp 1H J 51 60 | 36 35 ddd 1H J 49 70 132 | 33 32 ddd 1H J 50 69 132 | 31 30 m 2H | 29 28 m 3H | 26 25 m 5H | 23 23 s 2H | 22 21 p 2H J 71 | 11 10 t 6H J 67 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC1=C(C#N)C(=O)N(c2ccc(C3(C#N)CCC3)cc2)CC1 | ir: 3 11 17 9 1 10 18 11 1 9 14 6 1 9 17 9 6 12 14 10 16 15 21 8 5 17 13 6 4 10 14 6 4 20 13 3 5 20 11 2 4 12 8 0 5 14 10 9 24 22 23 6 14 48 33 4 9 25 12 0 8 16 8 6 10 20 9 0 11 22 9 7 10 18 10 3 11 14 11 22 15 12 5 1 10 13 7 9 10 11 2 5 12 9 3 6 12 11 0 6 46 11 6 6 12 8 1 6 17 12 2 6 13 8 0 8 20 48 13 10 18 18 8 10 15 36 3 13 19 8 0 9 13 6 3 18 44 6 6 10 10 77 7 14 12 4 7 12 16 7 100 16 15 7 9 15 46 8 11 11 8 1 13 15 8 0 6 12 7 0 7 13 6 0 7 13 6 1 8 14 12 4 19 9 5 2 8 10 4 2 7 10 4 3 9 10 4 3 9 9 3 3 9 9 3 4 10 8 2 4 10 8 2 5 11 8 2 5 11 7 1 5 12 7 1 6 12 6 1 6 12 6 1 7 12 6 2 7 11 5 2 7 10 5 2 8 10 4 3 8 10 4 3 9 9 4 4 9 9 4 4 10 9 3 5 10 9 3 5 10 9 4 7 12 8 2 9 20 23 3 8 12 9 8 27 43 24 43 21 28 11 6 11 12 7 2 8 11 5 2 7 10 5 3 8 10 4 3 8 9 4 3 9 9 4 4 9 8 3 4 9 8 3 5 10 8 3 5 10 7 2 5 10 7 2 6 10 7 2 6 11 6 2 6 11 6 2 7 10 6 2 7 10 5 3 7 10 5 3 8 9 5 3 8 9 4 4 8 9 4 4 9 8 4 4 9 8 4 5 9 8 3 5 9 7 3 5 10 7 3 6 10 7 2 6 10 6 2 6 10; 1HNMR: 74 73 m 2H | 73 72 m 2H | 41 40 m 2H | 38 37 s 2H | 26 25 m 2H | 25 24 dt 2H J 60 121 | 22 21 dt 2H J 61 121 | 18 17 pd 2H J 22 59 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCCn1cc(C(=O)NCCc2ccccc2Cl)c2c(Cl)cccc21 | ir: 4 3 8 10 3 5 5 6 6 5 19 4 3 5 4 4 6 5 5 3 4 7 12 13 4 6 17 7 12 11 8 3 6 5 5 8 33 5 3 4 7 10 47 92 54 11 33 29 8 10 6 1 4 5 8 2 4 5 6 4 5 6 3 0 4 26 17 17 8 15 15 6 5 7 18 4 5 4 3 4 4 4 3 2 3 3 2 12 4 5 12 6 7 8 6 3 4 4 3 3 4 4 17 5 11 7 1 5 5 11 2 5 8 10 2 3 6 6 4 7 11 7 14 11 37 7 5 6 5 11 17 11 19 7 3 5 17 21 7 12 15 12 10 16 24 21 15 3 25 5 4 8 100 7 4 5 5 1 4 5 4 1 2 4 2 1 2 4 2 1 2 4 2 0 2 4 2 1 2 4 2 1 3 4 2 1 2 3 2 1 2 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 3 3 2 1 3 3 2 1 3 3 1 1 3 3 1 1 3 3 1 1 3 3 1 2 3 3 1 2 4 2 1 4 4 4 5 3 6 6 2 3 5 5 8 9 30 53 63 23 11 27 80 11 8 4 3 3 3 3 2 2 3 2 2 3 4 3 2 6 4 6 3 11 15 14 32 12 11 4 4 4 4 2 3 3 2 2 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3 2 1 2 3; 1HNMR: 78 77 d 1H J 9 | 77 76 t 1H J 49 | 76 75 dd 1H J 12 67 | 74 74 dd 1H J 13 75 | 73 72 m 4H | 72 71 m 1H | 42 42 td 2H J 8 38 | 37 36 m 4H | 35 35 s 2H | 30 30 td 2H J 8 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Nc1nc2[nH]c3ccccc3c2c(=O)[nH]1 | ir: 3 3 3 2 3 3 4 7 5 10 7 3 2 3 4 6 5 5 5 3 4 4 3 3 2 6 12 15 18 11 9 6 2 3 7 13 9 13 4 6 5 3 3 4 9 70 35 72 22 14 6 6 4 0 3 3 4 4 3 5 3 4 3 3 3 2 3 3 4 3 4 2 2 2 3 4 5 3 3 3 2 1 2 2 1 2 2 2 1 2 2 2 2 1 2 4 4 6 2 2 1 2 7 17 4 2 2 2 2 3 2 3 5 4 2 3 13 7 4 2 1 2 2 2 2 2 2 2 3 2 2 2 3 3 2 2 3 2 3 3 10 5 6 3 2 6 5 10 6 1 7 22 17 8 4 8 13 11 3 2 14 46 62 100 2 4 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 2 8 7 9 3 2 2 2 2 2 2 2 2 2 3 3 3 4 3 3 14 16 12 2 4 9 25 10 12 21 11 38 28 24 12 4 3 2 2 2 2 1 2 2 2 2 2 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 92 92 s 1H | 84 83 dd 1H J 13 79 | 76 75 dd 1H J 20 75 | 74 74 m 1H | 73 72 td 1H J 12 73 | 58 58 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)N1C[C@H](OCC2CCCCC2)OC[C@@H]1[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1 | ir: 2 5 4 3 1 2 3 2 3 1 4 6 1 2 1 2 2 5 3 3 2 2 2 3 5 4 4 3 7 6 6 11 6 21 6 3 6 11 3 4 1 1 2 1 1 2 1 1 2 6 5 2 4 1 2 5 2 1 8 17 11 19 23 10 7 8 16 14 6 5 4 2 6 4 4 2 11 8 5 3 2 5 2 5 4 5 1 1 1 1 1 5 4 9 6 8 13 5 12 10 6 5 4 2 4 3 3 5 2 2 2 3 4 2 4 11 7 8 3 5 2 6 7 2 3 3 2 6 8 10 7 7 7 6 25 12 5 4 2 3 2 1 0 1 1 1 1 1 1 0 0 14 11 2 1 1 1 1 1 7 3 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 2 2 2 5 2 2 2 3 2 2 3 6 14 9 16 7 1 18 18 10 4 1 1 1 1 1 1 4 10 8 31 9 4 2 3 2 3 15 100 4 2 2 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 69 68 tt 1H J 22 121 | 68 67 m 2H | 51 51 dd 1H J 10 37 | 40 39 m 2H | 39 39 ddd 1H J 49 67 95 | 38 37 dd 1H J 9 124 | 38 37 m 2H | 34 34 d 2H J 52 | 34 33 m 2H | 33 33 s 1H | 31 31 d 1H J 49 | 30 29 ddt 1H J 9 64 139 | 27 27 ddt 1H J 9 64 139 | 18 17 m 1H | 16 13 m 10H | 15 14 s 9H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccc(Cl)cc1 | ir: 1 1 1 1 1 2 2 2 1 1 1 2 2 8 6 1 1 0 1 1 1 1 2 1 1 3 2 2 2 1 1 0 0 1 1 0 4 2 2 1 2 1 1 1 1 2 1 1 2 2 1 2 3 11 17 29 7 7 9 5 7 9 16 4 7 10 18 25 29 7 6 18 4 2 3 3 1 1 1 0 1 0 1 1 2 2 3 2 2 2 1 1 1 1 2 3 2 2 1 0 0 0 0 1 1 1 8 2 1 1 1 1 1 2 1 2 5 7 5 8 7 8 5 3 1 1 3 7 9 5 8 5 4 5 3 6 9 6 9 14 11 11 2 1 2 4 11 11 15 1 6 4 1 1 0 1 1 0 4 10 4 3 2 3 3 4 6 0 5 6 2 2 2 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 2 5 3 1 1 1 1 1 1 2 1 5 7 10 19 49 95 100 39 30 10 9 2 1 1 2 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 75 74 m 5H | 73 72 d 1H J 22 | 68 68 d 1H J 22 | 40 39 s 3H | 14 14 s 8H | 14 13 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(C)Cc1n[nH]c2ncc(Br)cc12 | ir: 5 6 8 15 28 5 6 9 10 6 3 6 12 30 50 26 1 7 7 19 5 5 6 5 4 5 8 10 5 5 5 8 9 12 13 11 7 7 19 82 55 100 37 22 13 10 8 5 5 8 6 4 7 15 8 0 14 4 5 4 5 6 7 23 23 12 11 14 13 8 6 5 5 6 5 5 9 15 7 4 6 10 6 4 8 13 20 66 16 10 28 45 46 11 7 11 15 13 14 73 94 10 5 5 5 5 5 4 5 4 4 5 8 15 65 10 7 7 19 9 9 7 5 5 6 5 5 6 9 6 5 6 6 8 12 7 12 25 6 4 4 5 5 5 5 35 33 6 6 5 5 5 15 10 20 71 25 5 8 12 10 9 5 6 4 3 4 5 4 3 4 5 4 4 4 5 4 3 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 4 4 5 5 5 4 5 7 5 10 13 9 8 5 5 5 4 4 5 5 4 5 5 5 4 5 5 5 5 5 4 4 6 10 7 50 42 26 9 7 6 5 5 5 4 4 5 5 4 4 5 4 4 4 5 4 4 4 5 4 4 4 5 4 3 4 5 4 4 4 5 4 4 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4; 1HNMR: 86 86 d 1H J 18 | 80 80 d 1H J 16 | 41 41 s 2H | 26 26 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N#Cc1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1 | ir: 2 2 2 10 3 2 2 11 9 13 8 5 9 8 11 4 2 3 6 6 3 5 3 3 1 2 4 2 1 2 4 3 8 53 33 15 8 45 15 24 19 8 3 4 4 7 6 11 8 6 20 45 14 0 19 14 12 21 10 10 4 0 7 13 13 5 18 100 33 22 4 3 3 14 27 4 2 4 14 19 51 48 53 16 27 19 7 7 13 18 21 36 6 4 5 7 27 32 13 7 4 10 17 11 21 20 8 1 2 1 1 2 1 2 5 7 3 1 1 2 3 3 10 30 17 4 2 4 3 17 10 3 1 2 4 5 1 2 2 3 2 4 3 3 4 5 9 27 13 27 43 6 19 17 14 78 7 3 9 46 20 3 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 2 2 4 11 7 11 6 33 76 63 86 30 15 6 5 5 2 3 3 1 0 2 2 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 85 85 d 1H J 38 | 84 83 d 1H J 21 | 76 75 dd 1H J 22 37 | 75 75 d 1H J 37 | 73 73 dt 2H J 9 83 | 72 72 m 2H | 61 61 d 1H J 37 | 53 53 d 2H J 10 | 26 25 m 1H | 19 18 m 2H | 16 15 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C[C@H]1O | ir: 10 13 7 4 7 5 1 3 7 6 3 5 7 4 3 3 4 2 1 2 4 3 3 5 4 9 11 66 100 37 8 4 3 5 8 5 8 2 5 3 2 1 1 3 3 1 2 3 2 1 2 3 3 2 3 4 3 1 2 4 4 8 6 4 3 4 4 7 4 2 10 6 3 2 3 4 4 4 5 6 4 7 10 6 16 40 45 21 28 25 14 7 4 5 11 6 5 4 8 8 3 2 4 2 19 12 19 6 12 8 11 12 10 8 4 6 7 4 9 9 6 6 9 5 2 4 8 9 16 16 13 14 3 5 7 3 2 2 2 2 2 2 6 8 27 90 50 9 16 84 74 2 2 3 2 0 1 3 2 0 1 3 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 2 3 6 5 3 2 3 5 4 4 2 4 9 8 11 18 39 4 5 3 2 1 2 4 3 2 6 27 6 3 3 3 3 1 2 2 2 1 2 2 4 4 15 64 36 10 4 4 1 3 3 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0; 1HNMR: 55 55 d 1H J 82 | 39 38 m 1H | 37 36 tddd 1H J 38 52 62 79 | 31 30 d 1H J 60 | 20 19 ddd 1H J 50 79 139 | 18 15 m 5H | 15 14 m 1H | 14 14 s 8H | 14 13 dddd 1H J 55 73 82 129 | 9 9 d 3H J 73 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1 | ir: 4 4 1 5 20 17 17 31 17 15 15 5 7 4 2 5 3 2 3 4 9 2 1 3 6 4 4 2 2 1 11 4 4 4 2 3 2 1 2 3 3 2 2 3 3 2 2 3 1 2 22 12 6 14 73 12 10 3 9 6 6 3 10 3 5 5 21 23 6 3 6 7 5 2 3 4 9 47 21 4 2 1 7 48 30 70 7 4 13 2 5 4 4 3 27 11 2 3 6 5 4 15 15 5 1 2 3 2 1 3 4 3 1 4 2 2 8 5 4 2 3 6 3 3 2 3 4 5 4 4 5 26 10 4 4 1 1 2 2 2 5 2 2 1 6 28 4 2 12 33 12 6 4 4 3 2 6 3 2 1 1 2 2 0 1 3 3 1 1 2 1 0 1 3 1 0 2 2 1 0 1 2 1 0 1 2 1 0 2 2 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 2 3 2 1 3 4 4 3 3 5 4 3 4 6 7 8 13 38 7 7 4 3 2 3 3 4 1 1 2 2 1 1 2 2 1 1 2 2 2 3 4 15 100 12 4 5 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 2 0 1 2 1 0 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0; 1HNMR: 74 73 dd 1H J 39 86 | 73 73 dd 1H J 21 86 | 73 72 dd 1H J 21 121 | 66 65 dp 1H J 10 28 | 35 34 t 4H J 52 | 26 25 m 4H | 24 24 d 6H J 57 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
N[C@@](CCO)(c1cc(Br)ccc1F)C(F)F | ir: 3 1 0 0 1 1 0 4 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 1 2 0 0 0 0 0 0 0 0 0 1 17 14 1 1 1 1 1 1 1 1 2 3 8 18 32 3 3 6 27 9 1 1 2 9 1 7 1 1 1 2 1 1 3 13 11 4 13 18 13 1 1 1 1 2 0 2 1 0 0 1 2 0 0 0 2 2 1 1 0 1 1 1 1 0 1 1 0 1 1 3 1 1 1 4 3 2 2 2 13 5 8 3 1 2 1 0 0 1 1 5 1 0 0 0 0 2 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 0 1 2 2 1 7 10 5 3 1 1 1 2 4 30 9 2 1 1 1 6 8 12 4 2 2 1 3 100 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 76 75 m 2H | 71 70 dd 1H J 67 101 | 56 56 s 0H | 40 40 t 2H J 34 | 39 38 ddt 1H J 49 59 123 | 37 37 ddt 1H J 50 59 123 | 32 31 t 1H J 58 | 24 23 dtt 1H J 28 48 145 | 21 20 dtt 1H J 28 48 145 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cccc(N=Cc2ccc(OCCN(C)C)cc2)c1 | ir: 5 3 1 2 5 3 1 2 3 1 4 3 3 7 12 6 5 3 3 2 4 3 2 1 1 4 2 1 1 1 3 2 1 4 1 3 1 1 1 1 1 1 1 2 3 0 6 100 5 6 4 2 1 5 1 10 8 4 3 16 2 4 11 13 7 8 9 17 9 10 5 1 1 1 1 3 1 3 8 5 3 2 1 1 1 4 12 13 4 2 4 6 14 4 1 2 2 2 1 2 4 6 2 7 5 2 4 6 1 1 1 1 2 10 2 1 1 1 4 2 3 2 2 1 2 3 6 3 1 1 2 1 2 1 3 1 1 2 1 5 33 4 4 6 21 7 3 1 1 6 11 5 17 1 4 14 4 2 1 0 1 13 1 19 2 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 2 1 1 1 1 1 1 1 1 28 11 9 24 65 15 7 7 5 2 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 86 86 s 1H | 78 77 m 2H | 73 72 dd 1H J 75 82 | 70 69 m 3H | 69 68 ddd 1H J 12 21 75 | 68 67 t 1H J 22 | 42 41 t 2H J 66 | 38 38 s 3H | 29 29 t 2H J 66 | 25 25 s 5H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCCCCOc1cc(Br)c(OCCCCCC)cc1Br | ir: 6 3 5 5 8 10 8 4 6 4 3 4 6 5 3 3 3 3 4 3 3 4 4 5 3 2 2 3 3 2 2 3 3 3 5 6 5 6 7 13 13 3 10 14 22 7 9 11 12 3 3 5 4 2 3 4 4 7 4 10 6 3 5 8 8 20 52 100 40 36 47 13 23 24 6 4 5 5 2 2 3 3 2 2 3 4 2 2 36 47 8 3 3 4 3 4 3 7 11 8 7 8 8 7 4 10 27 54 25 33 19 12 21 17 22 11 11 19 25 29 11 14 7 16 3 5 4 5 4 4 6 3 3 3 3 3 3 23 16 3 2 3 3 2 2 3 3 3 3 6 8 75 21 5 8 16 4 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 3 2 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 5 4 5 8 4 9 5 30 17 12 6 5 11 9 6 13 47 52 25 22 98 13 12 4 0 5 8 6 2 3 4 2 1 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 3 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 71 71 s 1H | 39 38 t 4H J 60 | 18 17 tt 4H J 60 71 | 15 14 m 4H | 14 12 m 9H | 9 8 m 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)(C)OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)c1cnn(C[C@H]2NC(=O)[C@H]2N)n1 | ir: 6 9 7 8 10 4 6 5 3 15 8 3 7 6 7 3 3 1 4 4 4 4 6 7 18 16 89 16 30 8 21 29 7 4 4 13 6 22 15 15 12 17 13 15 31 62 11 6 5 14 2 3 3 3 7 9 3 3 5 21 24 27 32 12 5 4 4 3 3 2 1 3 3 5 9 11 3 7 7 19 13 2 2 1 1 1 1 1 1 2 2 2 10 1 7 4 5 4 11 14 5 2 1 1 4 4 11 9 5 7 12 6 7 8 12 13 3 10 3 12 27 8 13 16 6 9 10 23 13 39 20 21 16 6 17 13 12 13 70 20 14 11 28 10 31 25 17 10 16 100 45 2 13 32 8 3 2 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 3 3 5 4 2 2 1 8 7 7 9 18 16 9 3 2 2 1 1 1 1 1 2 2 2 1 3 6 8 18 26 20 10 2 4 11 17 64 74 28 86 28 6 4 2 2 2 2 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0; 1HNMR: 79 78 d 1H J 7 | 57 56 t 1H J 51 | 56 55 dd 2H J 22 71 | 50 50 m 1H | 43 42 tt 1H J 34 68 | 42 41 m 2H | 39 38 ddd 1H J 9 34 141 | 36 35 d 2H J 52 | 33 32 dq 1H J 55 145 | 31 31 dq 1H J 56 147 | 24 23 dq 1H J 58 161 | 22 21 dq 1H J 58 162 | 14 14 s 18H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cn(-c2cccc(C(F)(F)F)c2)nc(C(=O)C=CN(C)C)c1=O | ir: 8 7 9 14 1 3 3 13 5 4 5 4 17 10 7 4 9 6 1 2 3 3 3 3 2 2 18 2 5 26 19 6 5 5 3 7 5 5 2 2 1 2 1 3 2 1 7 32 44 11 3 4 25 29 6 1 19 27 3 3 3 1 3 12 16 16 7 17 25 8 5 12 38 13 6 11 26 46 9 23 38 15 63 29 11 11 4 11 9 9 25 5 20 4 13 59 11 4 73 58 44 3 10 7 0 26 23 9 2 26 12 18 33 9 27 83 16 10 4 7 15 12 4 5 2 5 8 44 35 11 4 5 5 12 12 34 21 9 4 2 57 48 8 4 1 8 3 2 3 5 2 4 14 44 7 11 5 2 1 3 3 5 4 3 5 3 3 3 16 6 3 0 2 2 1 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 2 2 1 1 2 2 1 0 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 2 2 1 1 1 2 1 0 2 1 1 1 2 2 0 1 2 2 0 1 2 2 0 1 4 1 0 2 5 7 1 8 9 20 45 54 100 75 17 34 9 14 8 3 2 2 2 2 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 79 t 1H J 22 | 78 78 dp 1H J 9 139 | 77 76 m 2H | 76 75 dd 1H J 64 106 | 74 74 ddd 1H J 13 21 106 | 64 64 d 1H J 139 | 38 38 s 3H | 30 29 d 6H J 10 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COCO[C@@H]1Cc2ccccc2[C@H]1N(COC)C(=O)OC(C)(C)C | ir: 7 5 8 5 4 3 2 2 2 2 8 19 8 3 5 3 3 5 3 1 3 2 1 1 6 2 3 6 3 1 1 1 1 1 1 0 1 1 2 3 3 8 1 1 7 1 2 2 3 2 1 1 1 1 1 1 1 4 3 0 3 5 3 2 2 4 10 6 6 2 3 7 7 3 4 5 3 3 6 7 3 2 2 8 2 2 6 5 8 2 4 3 1 1 1 1 1 2 1 2 1 1 1 1 1 3 1 2 2 1 0 1 1 1 1 1 1 2 2 6 2 8 4 5 6 7 5 7 6 8 11 6 5 5 2 1 3 6 5 2 4 1 1 1 1 1 0 1 2 12 4 100 1 2 1 0 0 1 2 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 2 1 1 1 2 2 2 2 1 3 1 3 3 14 0 4 23 29 0 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 72 71 m 5H | 53 53 m 1H | 50 49 d 1H J 95 | 49 48 d 1H J 95 | 46 46 ddd 1H J 40 59 71 | 44 44 d 1H J 31 | 43 43 d 1H J 31 | 34 33 s 3H | 33 33 s 3H | 31 30 m 1H | 28 27 ddd 1H J 16 59 146 | 15 14 s 8H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCC(O)(c2ccccc2)CC1 | ir: 2 3 5 3 4 2 4 3 4 1 1 1 2 3 1 4 3 2 3 4 4 7 3 3 1 2 2 1 3 5 5 4 2 1 2 5 2 1 2 2 5 37 9 2 2 1 2 0 1 1 1 1 1 4 7 22 14 10 3 3 2 3 1 1 3 6 7 13 8 11 4 3 2 2 1 1 2 4 3 8 16 10 17 8 10 11 4 5 8 17 8 4 11 6 4 3 1 1 2 2 3 2 4 2 3 1 0 1 1 2 1 1 2 3 1 4 5 5 2 4 4 3 4 2 2 2 3 8 4 4 2 2 4 2 3 14 12 5 1 1 1 2 3 9 6 7 4 1 2 10 9 4 7 9 2 1 0 0 0 0 1 3 3 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 2 3 3 1 2 1 2 2 1 5 5 2 7 21 19 16 14 3 6 6 19 100 27 8 6 3 2 1 0 0 1 1 1 0 0 1 0 0 1 1 1 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 80 dd 1H J 50 84 | 75 74 m 5H | 74 73 m 2H | 72 71 s 1H | 71 71 m 1H | 71 71 s 1H | 71 70 tt 1H J 15 66 | 42 41 m 2H | 39 38 m 1H | 36 35 d 1H J 62 | 34 34 s 1H | 31 31 ddd 2H J 42 68 125 | 30 29 ddd 2H J 40 67 123 | 29 28 m 1H | 26 25 m 1H | 23 22 ddd 2H J 40 68 135 | 20 19 ddd 2H J 41 68 135 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1ccc2c(OCCN3CCC(Cc4cccc(C(=O)N5CCCC5)c4)CC3)cccc2n1 | ir: 1 5 2 6 3 2 3 3 1 2 2 3 2 2 2 3 1 1 2 1 1 2 1 4 2 2 3 5 4 4 2 4 7 12 14 7 9 18 4 2 5 3 5 3 4 1 5 18 41 20 63 37 6 3 5 0 2 4 3 1 4 8 3 2 4 5 4 4 14 15 6 9 3 2 3 3 4 6 13 3 23 16 7 5 5 4 2 4 9 8 3 2 4 6 4 7 3 3 8 5 7 4 3 4 8 9 5 2 5 4 8 9 13 10 5 6 10 3 4 4 2 4 1 2 8 6 6 2 3 4 7 10 23 11 4 16 13 4 3 4 20 12 42 4 4 2 6 35 11 7 40 5 4 3 2 12 43 5 7 25 4 3 1 1 9 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3 3 6 3 3 3 2 3 5 9 6 14 1 36 100 39 7 11 4 3 2 1 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 81 81 d 1H J 80 | 77 77 dd 1H J 14 78 | 77 77 tt 1H J 8 19 | 77 76 ddd 1H J 11 21 82 | 74 73 m 2H | 73 72 ddq 1H J 9 20 82 | 71 71 m 1H | 70 70 dt 1H J 8 84 | 42 41 t 2H J 59 | 36 35 td 4H J 19 37 | 30 30 t 2H J 59 | 30 29 ddd 2H J 54 82 121 | 29 28 ddd 2H J 55 81 120 | 27 27 d 3H J 7 | 27 26 dt 2H J 9 70 | 20 18 m 7H | 16 15 ddt 2H J 55 81 123 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)C(O)C(c1ccccc1)C(C)(C)O | ir: 5 4 3 7 2 4 4 7 10 12 16 21 8 11 12 22 12 9 6 5 3 3 3 2 2 2 3 8 2 3 5 2 13 15 7 3 2 3 3 3 4 11 8 0 1 2 3 1 1 3 1 1 2 3 2 0 1 2 1 1 2 3 2 2 2 3 1 2 4 4 3 1 3 4 3 1 3 4 2 1 3 3 1 3 7 13 14 7 24 57 32 10 3 6 6 6 6 4 4 3 2 2 2 1 1 3 6 10 12 8 13 6 3 6 4 2 5 3 2 1 2 2 2 2 2 2 2 2 2 4 2 4 4 3 2 8 7 1 1 1 2 1 3 3 5 6 11 3 2 1 1 1 3 2 1 1 1 0 1 3 3 1 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 3 4 7 7 7 3 11 14 18 8 6 11 73 100 5 6 19 11 1 1 1 2 1 1 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 73 73 m 2H | 73 72 m 1H | 72 71 m 2H | 46 45 dd 1H J 54 96 | 43 41 p 2H J 64 | 40 39 d 1H J 53 | 36 36 s 1H | 32 31 m 1H | 13 13 d 3H J 15 | 13 13 d 3H J 16 | 11 10 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cc(F)c(C)c(Br)c1 | ir: 3 1 0 1 2 1 0 1 2 1 1 2 2 1 0 2 11 8 1 2 4 1 1 2 2 1 1 2 2 1 2 4 4 3 4 3 4 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 2 5 4 3 7 6 6 1 2 5 50 100 66 19 16 4 3 2 2 4 3 3 2 1 2 2 1 1 2 2 1 1 2 2 0 1 3 5 19 60 28 10 4 2 1 2 5 22 2 2 1 2 2 5 2 4 6 6 9 6 6 9 6 18 9 3 13 6 2 3 1 4 3 2 1 2 2 1 1 2 2 2 2 18 22 2 1 2 2 1 1 2 2 1 1 2 2 1 2 4 10 2 4 5 43 16 3 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 2 3 3 2 7 4 4 3 1 2 3 4 6 5 7 3 5 6 35 37 4 39 54 21 9 6 10 6 6 2 2 2 2 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 71 71 d 1H J 22 | 68 67 dd 1H J 21 122 | 25 25 s 3H | 24 23 d 3H J 37 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
NC(=O)C1=C(O)c2ccc3ccccc3c2S(=O)(=O)N1 | ir: 4 7 2 6 8 3 1 2 3 4 2 5 7 2 3 13 5 4 3 1 2 2 2 5 7 7 8 7 4 6 6 6 3 3 8 11 18 22 12 11 19 9 13 5 5 3 8 28 9 10 5 5 4 6 3 1 2 4 2 2 2 9 3 4 9 6 1 2 1 1 2 2 4 16 7 2 1 3 2 1 1 3 7 21 20 9 6 2 5 6 2 5 2 1 1 1 2 5 21 8 0 1 3 2 1 5 13 3 2 23 49 23 4 2 1 1 1 1 3 3 5 4 1 1 1 3 1 1 0 1 1 0 1 1 3 4 6 2 3 8 1 1 2 1 1 1 2 1 1 2 8 2 1 2 2 4 1 7 100 6 2 1 1 1 1 1 2 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 2 3 9 34 16 4 4 2 1 1 1 0 48 0 1 2 1 0 1 1 2 5 1 1 1 0 1 1 12 20 27 4 1 2 23 7 1 1 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0; 1HNMR: 86 85 m 1H | 80 80 d 1H J 87 | 80 79 m 2H | 78 78 s 2H | 75 75 m 3H | 42 42 s 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN1CCCn2c1cc(OCc1ccc(Oc3ccc(F)c(F)c3)c(C#N)c1)nc2=O | ir: 1 2 3 2 3 2 4 3 2 5 9 7 8 4 6 7 3 8 4 3 3 3 3 2 2 2 2 2 2 3 2 3 3 4 3 4 3 4 4 4 3 6 8 12 21 5 4 3 4 4 5 5 11 20 28 6 5 3 3 3 5 3 2 2 3 6 10 23 14 7 8 11 11 8 5 3 4 4 4 2 4 8 3 4 4 5 5 6 6 7 5 5 3 3 3 5 3 8 4 5 4 3 2 2 3 2 2 2 3 7 3 8 4 3 4 4 3 5 4 4 12 10 6 3 6 8 8 5 3 3 4 3 3 2 3 3 7 2 3 4 12 8 10 4 3 2 4 3 5 13 4 5 7 3 25 5 3 1 2 6 4 0 26 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 3 10 6 6 100 69 11 8 4 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2; 1HNMR: 77 76 dt 1H J 8 21 | 74 73 m 1H | 73 73 m 1H | 70 69 d 1H J 76 | 69 68 m 2H | 54 53 m 3H | 40 39 ddd 1H J 40 55 112 | 39 38 ddd 1H J 40 55 114 | 33 33 t 2H J 55 | 29 29 s 2H | 19 18 qdd 2H J 26 39 53 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(=O)N1CCC(c2cccnc2Oc2ccc(N)cc2)CC1 | ir: 8 14 7 7 7 3 4 5 4 4 5 3 4 2 3 1 3 5 2 5 4 4 4 8 5 2 2 2 2 2 2 2 5 2 3 4 4 5 5 8 5 7 6 4 2 1 3 3 1 0 1 1 2 5 7 27 13 7 4 4 5 1 3 5 3 2 2 0 2 4 7 2 1 1 1 1 2 4 4 5 4 2 2 2 6 2 1 6 5 6 2 2 1 2 1 2 1 1 1 1 1 1 2 1 5 5 36 8 6 6 4 3 4 2 3 3 3 3 1 4 2 6 4 2 3 4 7 3 3 5 2 12 13 15 7 7 7 4 6 5 3 2 2 1 1 4 12 25 21 1 2 5 9 6 27 39 18 28 5 2 1 2 1 20 3 2 1 0 1 1 1 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 0 1 1 1 1 2 2 1 1 2 2 1 3 2 2 1 4 4 10 9 4 15 11 13 4 4 1 1 1 1 1 1 1 1 0 0 1 2 3 17 23 7 2 1 1 1 1 2 4 8 7 82 100 17 10 6 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 1 0 1 1 2 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 dd 1H J 21 41 | 75 74 m 1H | 74 73 m 2H | 70 70 dd 1H J 41 80 | 68 67 m 2H | 42 41 s 2H | 37 36 ddd 2H J 55 82 121 | 36 35 ddd 2H J 55 82 121 | 32 31 m 1H | 22 21 ddt 2H J 58 82 126 | 21 21 s 2H | 20 19 ddt 2H J 58 82 126 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)n1c(C(=O)c2ccco2)c(N)c2ccc(Cl)cc21 | ir: 12 2 10 10 9 7 5 5 3 7 9 10 4 7 8 10 7 16 5 2 5 12 5 6 5 4 4 3 5 5 3 4 1 2 4 13 6 8 3 3 3 7 1 1 2 3 9 8 8 5 3 3 3 6 7 3 1 2 2 1 2 2 1 3 4 13 11 15 7 4 1 1 2 2 3 6 7 1 2 2 4 9 13 6 2 1 2 2 1 3 3 2 1 1 2 2 5 1 1 1 6 5 1 2 16 2 1 1 1 1 1 1 3 5 2 2 3 1 1 1 4 9 3 4 4 1 1 1 3 3 13 12 2 1 1 1 1 1 1 2 6 7 7 20 19 2 4 2 3 22 17 4 3 1 29 19 0 6 12 22 10 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 1 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 12 4 9 7 8 5 8 10 4 2 2 1 1 1 1 1 1 1 1 1 1 3 8 2 1 1 1 1 1 1 1 1 9 14 100 3 2 1 1 0 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1; 1HNMR: 81 81 d 1H J 83 | 78 77 t 1H J 16 | 75 74 d 1H J 23 | 72 71 dd 1H J 21 81 | 71 71 dd 1H J 16 49 | 70 69 dd 1H J 16 49 | 69 69 s 2H | 44 43 q 2H J 60 | 14 14 t 3H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cn1nc(-c2ccc(C#N)cc2)cc1C(=O)O | ir: 5 2 2 2 3 2 2 2 2 2 4 4 3 3 3 5 2 2 6 3 5 10 38 60 72 8 4 9 9 9 5 7 3 2 4 4 3 1 2 2 2 1 1 2 2 1 1 2 2 1 3 2 3 1 6 30 36 1 6 2 2 1 2 2 2 1 4 5 2 3 3 6 1 9 8 4 5 12 87 27 4 2 1 2 2 1 3 3 3 3 7 7 2 2 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 17 6 3 2 2 2 2 2 2 3 3 3 8 11 4 1 1 2 3 2 3 8 17 12 3 3 6 16 35 7 5 1 1 3 4 28 5 12 100 19 5 3 1 2 2 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 2 7 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 2 2 1 1 1 2 2 2 2 4 2 4 7 5 15 21 20 15 9 3 4 4 2 1 22 73 11 7 1 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1; 1HNMR: 79 79 m 2H | 78 77 m 2H | 73 73 s 1H | 41 41 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c2c(c1C)OCC2=O | ir: 5 3 1 3 7 3 2 4 6 6 4 6 5 4 10 19 6 2 1 4 5 2 1 7 6 5 0 54 6 5 16 4 4 2 2 4 4 1 2 11 100 7 4 3 3 4 5 4 3 3 3 3 3 3 3 3 3 3 3 2 6 1 7 8 12 11 4 5 7 10 6 7 14 7 4 5 3 2 4 5 3 2 4 4 2 2 4 4 3 3 4 4 2 3 4 4 2 3 9 14 2 4 7 15 4 4 5 4 10 4 5 23 4 5 5 5 10 18 7 6 3 4 5 9 8 4 4 3 3 5 5 4 3 3 4 3 3 3 6 9 34 6 4 3 3 11 4 3 3 49 19 0 5 61 3 3 3 3 3 8 17 11 4 1 3 6 4 1 3 5 3 1 3 5 3 1 3 5 3 2 3 5 3 2 3 4 3 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 5 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 3 4 4 2 3 4 4 3 5 5 4 3 6 17 4 3 4 7 5 4 8 21 32 12 11 28 16 3 4 4 4 3 4 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 69 68 d 1H J 9 | 49 49 s 2H | 25 24 s 3H | 22 22 s 3H | 22 22 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)c1ccc(C2CCCC(=O)C2)o1 | ir: 5 6 5 4 5 13 10 10 9 10 10 13 15 5 3 4 6 5 4 3 3 3 4 3 8 17 8 4 4 3 3 3 3 3 3 4 5 3 3 4 3 4 4 3 3 3 3 4 4 4 3 3 4 6 6 18 12 6 10 11 6 3 4 5 3 3 4 4 3 3 3 4 4 4 4 6 3 3 3 4 4 5 7 6 3 3 4 8 9 5 3 4 4 4 4 4 3 8 14 4 3 3 4 3 4 5 8 7 9 5 7 6 14 9 6 8 4 14 19 10 34 28 62 15 12 7 4 7 9 6 3 4 3 4 4 3 3 3 4 3 3 6 5 9 19 26 10 0 100 7 5 30 22 6 20 17 4 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 4 5 7 8 6 7 4 5 6 5 10 4 15 16 10 11 8 50 34 9 7 6 6 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2; 1HNMR: 71 71 d 1H J 57 | 64 64 dd 1H J 7 57 | 45 44 q 2H J 64 | 32 32 m 1H | 29 28 dd 1H J 69 168 | 26 25 dd 1H J 69 168 | 25 23 m 2H | 21 20 dddd 1H J 63 78 101 142 | 20 17 m 3H | 14 14 t 3H J 64 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCOC(=O)/C(=N\OC1(C)CCCCC1)C(C)=O | ir: 16 5 8 12 16 27 7 11 7 4 6 5 3 4 4 4 3 4 3 4 5 15 8 7 5 5 5 4 21 5 3 3 4 4 4 7 4 4 4 3 3 5 5 3 3 4 5 3 4 5 4 4 5 8 7 9 6 4 4 4 6 3 3 4 9 7 7 4 5 14 18 10 15 9 7 11 29 4 3 4 4 4 4 4 4 4 4 3 4 3 4 3 4 4 8 5 3 3 8 13 5 4 4 4 4 4 3 4 3 4 5 5 11 12 8 10 9 10 12 12 7 9 8 9 11 5 9 11 12 37 29 6 100 4 0 5 6 3 3 5 4 3 2 4 4 3 3 4 4 3 3 4 4 3 4 22 6 2 3 4 4 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 2 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 4 3 3 3 4 4 3 4 4 4 3 3 7 5 5 4 6 6 6 8 4 6 5 4 5 9 22 41 20 6 2 4 5 4 2 4 4 3 3 4 4 3 3 4 4 3 3 4 4 3 3 3 4 3 3 4 4 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4 3 3 3 4; 1HNMR: 44 43 q 2H J 71 | 26 26 s 2H | 19 18 m 2H | 17 16 m 4H | 16 14 m 4H | 14 13 s 2H | 11 10 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCN(CC)C(=O)Cc1ccc(O)cc1 | ir: 4 3 3 3 2 3 3 3 3 6 4 4 3 4 2 2 3 3 3 4 4 6 11 7 7 4 6 7 6 4 2 3 3 2 1 2 2 4 3 2 2 5 6 11 11 7 3 1 2 1 3 4 5 4 10 14 31 15 8 8 4 2 1 1 1 2 1 2 3 2 2 2 2 2 1 2 1 3 6 23 39 27 6 12 4 10 17 10 25 9 10 2 4 3 1 2 2 2 3 2 2 2 2 2 2 3 2 4 6 6 4 2 3 4 6 3 6 6 3 3 4 8 5 5 6 6 12 5 4 4 3 3 3 3 3 3 3 3 2 2 1 2 3 1 2 12 33 31 62 15 5 13 4 10 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 1 2 2 2 1 2 3 3 2 2 2 2 1 3 13 16 7 39 21 20 3 3 6 5 2 50 100 38 9 3 1 1 2 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1; 1HNMR: 77 77 s 1H | 71 71 dq 2H J 9 87 | 68 68 m 2H | 36 35 t 2H J 9 | 34 33 q 2H J 77 | 32 32 t 2H J 64 | 16 15 qt 2H J 64 79 | 12 11 t 3H J 77 | 9 8 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Cl)cc12 | ir: 3 9 4 4 4 2 1 1 2 3 4 3 2 1 2 4 4 2 4 2 4 3 17 3 3 1 2 1 2 2 2 3 10 4 4 6 10 10 15 36 18 14 5 4 6 2 2 2 5 3 4 2 12 10 3 2 3 1 1 2 1 2 2 0 3 5 4 6 1 1 2 1 2 2 2 2 1 1 1 2 3 1 1 1 1 1 1 1 1 9 1 2 1 2 8 3 2 1 1 1 1 1 1 1 3 6 2 4 2 3 12 43 9 2 2 2 3 2 7 5 2 3 1 2 3 2 6 5 4 13 9 3 3 2 1 11 12 6 19 14 6 1 1 6 22 62 13 16 32 5 6 3 3 3 1 12 51 5 1 1 1 2 2 0 1 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 3 3 5 4 4 15 5 2 2 2 2 1 1 1 1 1 1 1 1 2 4 6 4 3 22 100 13 6 9 20 11 30 6 3 2 2 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 83 82 s 1H | 80 79 dt 1H J 8 68 | 79 79 dd 1H J 14 75 | 79 78 s 1H | 76 75 dd 1H J 68 75 | 72 71 d 1H J 73 | 53 53 t 1H J 49 | 34 33 td 2H J 49 74 | 32 31 p 1H J 40 | 31 30 dp 1H J 47 71 | 28 27 dddd 2H J 27 39 53 134 | 27 26 dddd 2H J 27 39 53 136 | 17 16 m 4H | 15 14 m 1H | 14 13 m 4H | 10 9 m 2H | 7 6 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(NCCCl)c1ccc(Cl)cc1 | ir: 3 4 1 1 3 1 1 2 2 3 3 3 5 5 0 2 3 1 1 4 10 7 5 3 3 4 0 3 10 12 4 2 3 0 1 4 4 2 13 58 100 38 3 6 6 6 2 4 2 0 1 4 5 2 8 27 25 5 3 2 1 2 2 2 1 1 1 2 1 10 2 2 1 1 1 2 2 4 1 2 1 1 1 2 1 1 7 1 1 6 2 2 1 1 1 1 1 1 3 3 9 15 2 4 2 1 2 1 1 2 2 2 3 4 5 3 7 4 2 3 3 2 5 4 5 21 26 7 4 7 3 2 1 3 3 1 1 3 3 2 3 12 23 47 21 17 20 4 3 4 15 7 1 5 4 1 1 2 2 0 1 2 16 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 1 2 1 1 1 1 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 0 2 3 3 2 2 3 2 0 3 5 6 5 29 41 12 5 3 2 3 4 3 2 2 1 2 2 2 1 1 2 1 2 3 2 3 14 17 29 18 12 6 3 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 79 78 m 2H | 75 75 m 2H | 70 70 t 1H J 52 | 38 37 dt 2H J 23 51 | 37 37 t 2H J 22 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cn(-c2cnc3c(N)ncnc3c2)c2c1C(=O)CC(C)(C)C2 | ir: 5 4 3 3 3 6 0 7 20 7 10 5 3 6 2 3 8 6 4 10 8 12 13 8 2 1 7 35 39 21 22 8 6 7 3 12 27 9 8 7 10 5 4 3 3 2 6 3 3 4 3 2 5 4 5 11 5 1 2 2 2 7 4 2 5 3 6 10 23 19 8 5 4 3 2 2 1 1 2 3 8 0 2 2 0 3 4 2 1 1 3 1 2 4 13 3 10 6 100 15 0 1 2 2 1 1 2 1 10 9 3 2 3 5 5 3 29 17 9 5 6 10 4 2 2 4 40 4 4 2 4 2 2 1 3 5 2 2 3 6 4 2 3 2 2 8 8 11 6 3 16 30 24 7 4 8 47 19 20 1 2 2 1 0 5 9 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 2 2 2 2 2 2 3 7 8 7 2 7 9 7 7 6 3 1 2 1 1 1 1 1 1 1 1 1 3 10 73 5 1 1 1 1 1 1 1 1 2 6 92 41 2 0 2 1 0 0 1 1 0 1 2 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0; 1HNMR: 86 86 d 1H J 18 | 85 84 s 1H | 81 81 d 1H J 16 | 72 71 d 1H J 8 | 66 65 s 2H | 29 28 s 2H | 26 26 s 2H | 24 24 d 3H J 7 | 12 12 s 6H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1c(NCCO)cccc1NCCO | ir: 4 17 6 5 11 4 6 4 5 10 7 3 9 8 7 9 14 8 19 19 7 11 7 6 6 3 5 5 7 3 2 4 3 2 3 2 4 1 1 1 1 1 2 2 6 8 4 2 33 54 9 2 3 1 1 0 1 0 1 1 1 1 2 3 1 2 1 3 1 1 1 2 1 1 2 1 1 2 3 4 6 2 6 11 7 13 50 13 13 8 15 7 5 9 3 4 1 4 2 2 1 1 1 1 0 0 1 1 2 4 2 3 3 3 3 6 5 3 3 8 9 4 17 9 10 15 7 2 0 2 3 10 42 19 2 5 2 1 0 1 2 14 20 5 3 1 1 2 2 1 2 8 7 1 0 1 0 0 3 8 17 7 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 5 1 6 13 16 4 1 1 4 3 22 79 54 8 2 3 3 3 2 1 1 1 3 3 9 8 4 41 70 100 21 6 10 3 3 1 0 1 1 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 70 69 t 1H J 79 | 64 64 d 2H J 79 | 63 62 t 2H J 54 | 42 41 t 2H J 55 | 38 38 s 2H | 37 36 dt 4H J 46 56 | 35 34 dt 4H J 46 55 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(c1ccc(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1)N(C)S(=O)(=O)c1ccc(F)cc1 | ir: 6 3 4 4 3 2 2 5 2 8 19 20 11 10 10 8 6 8 9 22 25 81 23 5 10 7 3 2 1 2 4 3 27 12 3 3 4 4 3 2 2 4 3 1 5 5 3 27 15 2 2 3 4 5 20 5 3 4 5 0 3 2 2 2 3 54 21 4 9 10 10 13 5 5 3 6 7 4 19 21 20 58 7 15 28 40 38 16 12 3 13 5 12 6 6 4 26 4 12 11 8 3 1 2 2 2 2 2 9 3 1 1 7 8 13 3 2 2 5 5 7 4 6 4 9 3 5 17 7 7 15 4 1 2 2 1 2 2 3 8 18 4 3 16 9 11 7 5 6 6 3 4 8 8 2 2 2 1 1 2 11 0 1 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 1 1 1 1 2 3 2 1 0 2 2 3 2 10 14 39 38 51 7 5 6 3 3 2 2 55 100 8 3 2 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1; 1HNMR: 79 78 t 1H J 21 | 78 77 m 2H | 77 77 ddd 1H J 14 22 105 | 77 76 m 2H | 75 74 ddd 1H J 15 22 71 | 73 72 m 1H | 72 71 m 2H | 70 70 d 1H J 82 | 47 46 s 2H | 43 42 ddddd 1H J 8 14 74 83 91 | 28 28 d 3H J 14 | 15 15 d 3H J 82 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCNC(=O)c1ccc(N=[N+]=[N-])cc1 | ir: 4 9 8 10 4 11 8 18 13 12 6 13 15 5 8 6 7 9 13 11 11 15 9 9 6 7 14 7 6 9 12 11 8 7 4 6 8 5 5 6 21 39 100 67 30 33 16 12 10 3 7 6 5 3 3 4 6 15 11 7 3 6 9 29 35 23 10 0 17 16 5 6 5 6 3 6 6 7 3 3 5 3 1 1 4 4 2 2 6 7 16 10 8 5 8 10 10 7 7 3 5 3 1 2 2 3 2 5 5 11 31 22 16 11 10 8 5 6 8 5 21 30 10 9 9 7 4 4 7 6 4 3 3 3 4 4 20 37 24 11 18 15 37 57 17 33 12 12 25 38 54 44 9 6 7 2 12 5 21 14 4 3 3 1 2 2 2 0 14 14 9 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 3 3 1 2 3 3 2 3 7 5 3 4 5 4 4 12 12 14 8 51 85 50 21 4 4 4 3 2 2 3 4 4 3 3 4 5 8 4 12 12 11 20 38 44 55 40 15 12 3 5 6 2 2 2 2 1 2 2 2 1 2 2 2 1 1 2 2 2 1 2 2 1 1 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 77 77 m 2H | 71 71 m 2H | 70 69 t 1H J 42 | 36 35 qd 2H J 42 63 | 13 12 t 3H J 63 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COC(=O)CN1CC(CO)=CCC(N)C1=O | ir: 10 7 4 8 7 4 7 4 6 7 11 8 7 13 21 35 26 16 13 9 9 6 4 3 3 3 5 9 5 4 7 7 6 8 19 26 6 2 4 2 2 3 1 2 1 2 2 3 4 4 6 4 7 4 3 4 9 10 4 3 4 28 20 16 19 4 6 13 12 23 63 66 15 8 2 1 3 5 4 11 16 16 18 25 16 11 0 10 13 21 13 8 31 19 19 16 9 19 24 9 11 5 6 6 13 8 3 2 2 3 2 5 4 7 4 5 6 11 8 8 4 4 1 10 17 16 25 14 15 6 5 4 8 16 12 10 13 12 6 3 3 2 4 16 40 6 6 16 27 4 2 0 1 3 2 1 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 7 3 3 2 2 6 10 5 5 11 6 6 6 3 3 7 33 99 32 5 7 4 4 4 6 5 9 8 13 23 22 7 6 3 100 34 5 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 57 56 tdq 1H J 10 20 67 | 42 41 m 2H | 41 40 m 4H | 40 39 m 2H | 39 38 dddd 1H J 18 66 73 139 | 37 37 s 2H | 31 31 t 1H J 59 | 24 23 m 1H | 21 20 m 1H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
O=C(O)c1ccc(CSc2ccccc2)cc1Nc1ccc(F)cc1 | ir: 2 1 1 1 1 1 1 3 5 3 1 4 2 3 2 3 2 2 2 1 1 7 10 2 1 6 2 1 18 30 3 6 6 10 4 3 6 5 9 13 3 3 2 1 2 1 1 1 1 1 1 1 1 2 2 4 12 5 1 2 1 1 1 2 1 1 1 3 4 2 7 1 1 8 1 2 1 4 10 20 2 2 1 1 3 2 3 2 2 1 1 5 2 1 1 1 1 1 1 1 2 2 1 1 1 1 9 1 2 1 2 2 1 16 13 2 1 1 1 1 1 2 2 2 3 4 2 6 2 1 1 1 2 8 7 2 1 1 1 1 1 2 4 2 3 1 1 1 4 6 6 3 6 3 4 1 4 56 5 2 1 0 3 5 36 2 1 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 5 3 7 5 100 5 5 2 1 1 3 1 0 4 69 19 3 1 1 1 1 1 1 2 5 2 2 4 19 20 12 6 4 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 79 78 d 1H J 77 | 73 72 m 10H | 72 71 m 2H | 71 70 ddt 1H J 8 19 77 | 40 40 t 2H J 9 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CC(C)c1csc(CCc2ccn3c(=O)c(-c4nnn[nH]4)c(N4CCOCC4)nc3c2)n1 | ir: 2 2 4 5 2 11 5 11 4 9 8 5 10 5 6 4 2 3 4 3 5 4 2 1 1 2 2 3 8 2 3 3 2 4 6 4 2 2 3 1 3 4 4 2 3 3 6 3 3 6 3 2 4 6 6 4 9 6 5 9 11 6 4 3 5 6 3 3 5 6 3 3 12 6 5 2 5 8 25 12 3 4 3 3 2 2 2 4 9 3 2 3 4 27 15 9 4 26 26 15 5 3 3 2 2 9 12 7 14 18 4 5 8 27 24 10 17 9 8 30 8 7 2 16 12 13 8 6 7 10 11 4 4 3 3 3 3 4 5 4 3 0 2 2 2 9 7 19 4 1 1 14 7 1 18 20 4 2 3 3 2 1 2 2 2 1 2 2 2 2 20 4 2 0 2 12 3 2 2 1 100 0 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 2 1 2 2 2 1 1 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 2 1 2 3 3 2 2 2 2 2 3 4 6 3 4 7 8 8 10 14 6 4 4 4 9 27 40 22 65 34 20 6 4 4 4 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 9 4 3 23 17 24 15 4 3 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 2 1 2 2 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2; 1HNMR: 89 89 d 1H J 71 | 74 73 q 1H J 12 | 70 70 d 1H J 7 | 69 69 dq 1H J 10 71 | 38 37 m 9H | 31 30 ddd 1H J 7 60 119 | 30 29 m 2H | 30 30 s 2H | 14 13 d 6H J 60 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCc1cc2c(O)cccc2n1Cc1ccccc1 | ir: 4 2 1 1 3 3 3 1 1 1 1 4 8 2 2 3 3 2 2 6 1 2 2 1 1 3 2 2 4 1 3 2 2 2 7 4 4 6 13 10 7 1 4 14 9 18 16 34 6 6 2 4 1 0 2 2 1 0 1 1 2 1 1 0 1 1 2 4 2 2 3 2 4 2 2 1 4 1 4 4 4 1 1 2 1 6 29 14 9 3 2 4 2 2 1 1 3 2 3 7 2 1 2 1 2 3 1 1 1 0 0 0 2 1 3 1 0 1 2 5 4 4 6 4 1 1 1 2 4 4 4 1 2 2 5 7 5 1 1 2 1 16 7 10 16 4 3 1 6 1 0 1 2 1 1 5 1 12 1 1 4 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 1 1 0 0 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 4 9 17 11 38 22 45 5 2 2 2 1 0 100 7 2 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 84 83 s 1H | 74 72 m 6H | 72 71 m 2H | 68 68 dd 1H J 14 79 | 66 65 t 1H J 9 | 54 54 t 2H J 8 | 28 27 qd 2H J 9 71 | 12 12 t 3H J 71 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1ccc(N2CCOCC2)c2sc(-c3nc4c([nH]3)CCN(S(C)(=O)=O)CC4)nc12 | ir: 6 9 1 5 8 10 19 4 2 5 3 4 21 6 6 8 6 4 3 2 1 1 1 2 3 5 2 2 2 2 11 7 2 2 12 26 9 4 2 2 2 1 1 1 1 1 2 1 2 3 2 3 3 14 10 8 15 9 15 7 4 7 4 1 10 9 5 18 33 1 3 10 6 4 2 4 1 1 3 5 12 77 44 8 5 5 27 52 20 40 32 100 81 18 33 12 15 20 9 7 8 19 10 5 4 4 2 2 2 2 2 10 6 13 9 8 3 4 10 5 10 13 9 18 21 13 5 6 7 3 5 7 1 2 2 3 2 2 1 0 1 1 1 1 1 1 2 7 3 2 1 0 0 1 1 0 0 1 1 1 1 2 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 1 3 2 3 3 2 3 7 8 11 6 6 4 5 3 3 11 23 99 39 15 22 10 4 2 2 3 4 3 3 2 4 6 5 8 6 2 2 1 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 71 71 d 1H J 92 | 69 69 d 1H J 92 | 40 39 s 3H | 38 37 m 4H | 37 37 t 2H J 70 | 36 35 t 2H J 66 | 34 33 dd 5H J 43 52 | 31 30 t 2H J 71 | 30 29 s 3H | 29 28 t 2H J 66 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
COc1cc2c(cc1OC)C(c1ccc(-c3ccccc3OC)cc1)=NN(C)C(=O)C2 | ir: 8 5 15 4 3 4 3 5 6 8 10 7 27 11 10 4 9 19 8 12 19 17 13 17 18 10 5 5 8 6 6 3 4 5 3 4 11 8 14 5 6 11 26 12 9 5 6 1 2 2 2 3 2 10 19 72 42 36 16 7 4 12 9 3 11 7 15 14 40 24 10 2 13 13 16 9 6 4 1 1 3 3 4 18 4 3 1 2 3 2 5 10 6 2 2 5 9 4 6 2 10 2 0 1 2 4 2 4 8 7 5 3 6 3 1 19 6 12 8 10 11 4 7 21 16 20 17 14 37 8 6 8 11 3 4 4 16 16 12 14 67 8 9 51 10 6 12 22 11 14 9 18 25 6 17 20 10 2 12 12 3 1 3 4 5 1 2 3 1 1 1 2 1 0 2 2 1 0 1 2 1 0 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 0 1 2 1 1 1 2 1 0 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 4 2 0 2 3 4 1 5 4 3 1 3 4 9 7 15 11 56 100 79 16 12 5 4 2 2 6 3 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2; 1HNMR: 77 77 m 2H | 77 76 m 2H | 75 75 dd 1H J 12 77 | 73 73 td 1H J 12 75 | 72 71 td 1H J 11 76 | 70 69 m 2H | 68 68 s 1H | 40 40 d 2H J 7 | 39 39 s 2H | 39 38 d 6H J 57 | 36 36 s 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1cnn(C2(C#N)CC2)c1 | ir: 19 3 3 3 6 4 16 11 18 14 5 14 7 8 11 8 7 3 2 4 7 4 5 10 6 2 2 7 5 2 2 5 4 4 9 5 5 1 6 4 5 2 22 8 5 2 3 5 16 83 7 10 4 2 4 6 4 4 18 11 4 2 7 19 35 52 7 8 4 3 5 6 6 9 9 6 2 2 4 5 2 2 4 5 3 3 13 5 5 31 9 5 2 5 12 15 4 3 5 4 1 3 6 5 2 3 5 5 2 10 13 10 15 6 8 7 6 19 10 6 1 15 33 7 4 8 11 3 1 4 5 3 4 8 5 2 2 5 5 2 2 4 5 3 3 5 5 3 8 16 15 13 7 6 8 4 4 7 6 5 4 5 4 1 3 5 3 1 3 5 3 1 3 6 3 1 3 5 3 3 4 100 22 0 6 5 2 1 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 5 3 1 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 5 4 2 4 5 4 2 3 5 5 2 3 5 4 3 4 6 13 40 5 7 14 11 6 10 21 5 21 25 14 14 7 5 3 2 4 4 3 2 4 4 3 2 4 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 1 3 4 3 1 3 4 3 2 3 4 3 2 3 4 3 2 3 4 2 2 3 4 2 2 4 4 2 2 4 4 2 2 4 4 2 2 4 3 2 2 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2 3 4 3 2; 1HNMR: 74 74 s 1H | 74 74 s 1H | 26 26 s 3H | 21 20 m 2H | 19 18 m 2H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CN(c1ccccc1)C1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1 | ir: 2 6 2 3 3 12 11 6 7 10 33 14 8 3 5 6 2 2 3 2 2 3 1 2 5 6 3 2 6 6 5 11 5 2 7 14 11 5 5 13 9 55 11 10 4 6 4 4 5 5 2 4 2 5 6 2 2 1 1 1 2 4 2 2 1 4 3 4 6 5 4 3 3 6 4 4 4 3 6 4 1 2 5 5 3 2 2 1 9 10 10 5 7 9 10 16 6 5 4 10 13 4 7 6 6 3 14 13 10 5 2 3 6 7 4 9 14 6 5 6 6 4 7 8 3 7 5 10 4 13 11 19 11 10 8 12 10 17 5 2 2 2 5 4 15 9 16 95 8 1 6 100 11 5 5 2 1 2 1 1 3 13 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 2 2 1 3 4 3 5 3 2 3 2 4 10 6 25 10 21 18 12 5 4 3 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 73 72 m 2H | 68 68 tt 1H J 13 77 | 67 66 m 2H | 46 45 ddt 1H J 16 49 68 | 44 43 m 2H | 39 38 m 3H | 38 37 ddd 1H J 18 29 108 | 35 35 dd 1H J 47 108 | 31 30 t 2H J 39 | 30 29 m 4H | 28 27 ddd 2H J 52 80 119 | 26 25 ddd 2H J 53 81 121 | 23 22 dt 1H J 49 117 | 21 20 dddd 2H J 52 61 81 115 | 20 19 dt 1H J 69 119 | 18 17 dddd 2H J 53 61 79 115 | 15 14 s 7H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)NCCC#N)(CC3)CC4)nc2n(CCC)c1=O | ir: 4 10 6 4 13 9 8 7 4 8 5 5 2 5 4 5 1 3 5 1 1 2 2 1 4 5 3 3 2 2 1 4 4 1 1 2 1 2 2 2 6 22 4 11 25 8 5 2 4 10 3 2 2 2 1 4 9 6 3 2 3 2 6 3 4 3 6 1 2 3 3 10 6 3 13 9 1 1 2 2 1 5 12 4 3 10 13 2 14 8 3 3 1 9 7 4 4 4 4 19 3 3 3 3 7 8 17 10 24 25 44 40 33 27 26 22 45 58 46 58 89 55 23 35 13 3 19 33 15 7 5 4 7 2 11 4 2 2 1 3 5 7 8 10 3 5 39 10 7 5 17 14 2 1 1 0 1 0 1 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 2 2 1 1 2 3 3 5 11 5 10 22 18 27 38 13 15 9 10 16 16 51 100 34 22 4 5 4 3 4 3 3 2 2 3 2 18 95 13 5 1 1 1 2 2 4 3 2 12 21 11 5 3 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 67 66 t 1H J 36 | 41 41 t 2H J 73 | 39 39 t 2H J 70 | 34 34 td 2H J 36 47 | 26 26 t 2H J 46 | 23 22 t 2H J 75 | 21 20 ddd 3H J 47 71 145 | 18 16 m 13H | 16 15 ddd 3H J 46 71 134 | 11 10 t 3H J 77 | 10 9 t 3H J 79 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ccccc1C(=O)c1ccccc1O | ir: 1 3 3 2 2 1 3 2 5 2 3 4 1 2 2 2 2 2 3 1 2 2 2 1 3 3 4 11 16 7 8 2 2 2 3 2 3 10 28 26 12 100 56 30 6 4 2 1 1 2 1 1 1 2 1 0 1 2 3 2 2 2 1 0 1 1 1 1 1 3 10 0 2 3 4 5 3 2 3 5 7 2 1 2 5 5 3 8 69 7 2 4 2 1 1 1 4 4 5 5 1 3 6 9 6 3 4 2 2 1 0 3 5 5 3 2 2 3 2 3 5 9 6 6 0 1 1 1 1 1 1 3 2 4 1 6 27 20 16 3 2 4 3 1 1 4 5 14 7 6 10 10 4 0 2 2 2 2 5 10 2 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 1 1 1 2 1 3 6 6 27 19 48 7 4 3 3 4 17 9 16 4 1 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 0 0 0 1 0 1 1 1 1 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0; 1HNMR: 79 79 dd 1H J 16 80 | 78 77 m 1H | 75 74 m 5H | 72 72 td 1H J 14 79 | 70 70 dd 1H J 14 83 | 25 25 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Cc1cc(C)c(N2CCN(C(=O)CCCl)CC2)cc1C | ir: 7 15 4 3 2 3 5 5 2 6 3 1 2 1 4 1 2 2 23 3 6 12 17 6 11 9 4 3 3 3 1 1 2 1 2 4 12 2 2 3 28 6 4 1 2 6 4 2 2 1 1 2 3 2 3 16 9 3 6 7 3 4 8 11 6 2 2 5 6 6 11 30 18 5 2 2 1 1 2 2 2 16 3 3 2 1 2 7 23 34 8 6 5 14 11 46 23 16 3 4 4 5 4 4 9 7 6 12 50 12 9 6 5 5 5 4 5 7 15 13 11 5 3 2 3 3 5 9 5 3 4 4 2 3 5 6 4 27 14 7 3 3 11 6 3 3 11 100 18 4 3 1 2 48 7 1 1 2 1 0 1 1 1 1 1 2 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 1 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 2 2 1 3 7 4 3 5 7 6 6 4 3 2 2 6 9 20 3 12 36 14 7 2 2 2 0 1 2 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0; 1HNMR: 68 68 d 1H J 9 | 65 65 s 1H | 37 37 t 2H J 39 | 36 35 m 4H | 33 33 m 4H | 27 26 t 2H J 39 | 25 24 s 3H | 23 22 s 3H | 22 21 s 3H | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
CSc1ncncc1C1(O)c2ccccc2CC1(C)C | ir: 3 4 2 5 2 2 2 2 2 2 3 2 1 2 2 3 5 2 1 2 2 1 1 1 2 2 1 1 2 2 1 2 3 2 2 3 2 2 10 23 15 2 10 2 1 2 2 1 1 1 1 1 1 1 4 3 4 2 4 1 2 1 2 3 1 1 2 4 2 2 5 2 3 3 2 3 5 2 2 2 3 3 7 5 10 4 6 7 14 8 3 5 2 1 2 2 2 5 3 3 2 2 1 1 1 1 2 2 1 1 2 2 1 3 5 22 4 4 2 2 2 2 2 1 1 2 4 7 28 10 3 2 2 1 1 1 1 14 7 1 4 3 2 14 12 1 1 1 2 6 2 1 3 4 9 4 2 1 1 18 3 2 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 2 1 2 2 2 1 2 2 2 1 2 3 6 4 4 26 10 1 2 2 1 0 1 78 100 7 1 0 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1; 1HNMR: 87 87 d 1H J 18 | 83 83 d 1H J 18 | 74 73 dd 1H J 14 67 | 73 72 m 4H | 51 51 s 1H | 31 30 dd 1H J 8 144 | 28 28 dd 1H J 8 144 | 26 26 s 3H | 11 11 d 5H J 143 | You are an expert in IR and 1H NMR analysis. Generate the corresponding SMILES structure from the given spectra. |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.